#------------------------------------------------------------------------------ #$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201978 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/22/93/2229366.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2229366 loop_ _publ_author_name 'Prasath, R.' 'Bhavana, P.' 'Butcher, Ray J.' 'Jasinski, Jerry P.' _publ_section_title ; 3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one ; _journal_coeditor_code EZ2231 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o621 _journal_paper_doi 10.1107/S1600536811004661 _journal_volume 67 _journal_year 2011 _chemical_formula_iupac 'C25 H18 Cl N O' _chemical_formula_moiety 'C25 H18 Cl N O' _chemical_formula_sum 'C25 H18 Cl N O' _chemical_formula_weight 383.85 _chemical_name_systematic ; 3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.845(3) _cell_angle_beta 95.521(3) _cell_angle_gamma 107.035(3) _cell_formula_units_Z 2 _cell_length_a 6.5376(2) _cell_length_b 10.0345(4) _cell_length_c 15.6545(6) _cell_measurement_reflns_used 4929 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 77.1427 _cell_measurement_theta_min 5.3051 _cell_volume 976.35(6) _computing_cell_refinement ; CrysAlis PRO (Oxford Diffraction, 2009) ; _computing_data_collection ; CrysAlis PRO (Oxford Diffraction, 2009) ; _computing_data_reduction ; CrysAlis PRO (Oxford Diffraction, 2009) ; _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 295(2) _diffrn_detector_area_resol_mean 10.5081 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur Ruby Gemini' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0169 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 7607 _diffrn_reflns_theta_full 67.50 _diffrn_reflns_theta_max 77.35 _diffrn_reflns_theta_min 5.31 _exptl_absorpt_coefficient_mu 1.839 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54367 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Oxford Diffraction, 2009) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.306 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 400 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.287 _refine_diff_density_min -0.239 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 4065 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0490 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.0628P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1524 _refine_ls_wR_factor_ref 0.1601 _reflns_number_gt 3402 _reflns_number_total 4065 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ez2231.cif _cod_data_source_block I _cod_original_cell_volume 976.36(6) _cod_database_code 2229366 _cod_database_fobs_code 2229366 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl Cl -0.41045(10) -0.24622(7) 0.99317(4) 0.1004(3) Uani d . 1 . . O O 0.6524(2) 0.15628(12) 0.65464(9) 0.0678(3) Uani d . 1 . . N N 0.22876(19) 0.41447(12) 0.55076(8) 0.0485(3) Uani d . 1 . . C C1 0.0479(2) 0.02060(15) 0.82219(9) 0.0505(3) Uani d . 1 . . C C2 0.0750(3) -0.10510(17) 0.85056(12) 0.0603(4) Uani d . 1 . . H H2A 0.1889 -0.1338 0.8340 0.072 Uiso calc R 1 . . C C3 -0.0651(3) -0.18756(18) 0.90290(12) 0.0671(4) Uani d . 1 . . H H3A -0.0465 -0.2714 0.9212 0.081 Uiso calc R 1 . . C C4 -0.2326(3) -0.14364(19) 0.92754(11) 0.0638(4) Uani d . 1 . . C C5 -0.2633(3) -0.0196(2) 0.90095(13) 0.0696(4) Uani d . 1 . . H H5A -0.3765 0.0092 0.9181 0.083 Uiso calc R 1 . . C C6 -0.1218(3) 0.06090(18) 0.84822(12) 0.0620(4) Uani d . 1 . . H H6A -0.1416 0.1444 0.8299 0.074 Uiso calc R 1 . . C C7 0.1907(3) 0.11066(14) 0.76588(10) 0.0515(3) Uani d . 1 . . H H7A 0.1646 0.1949 0.7532 0.062 Uiso calc R 1 . . C C8 0.3530(3) 0.08465(14) 0.73113(10) 0.0543(4) Uani d . 1 . . H H8A 0.3797 0.0001 0.7420 0.065 Uiso calc R 1 . . C C9 0.4934(2) 0.18093(14) 0.67652(10) 0.0488(3) Uani d . 1 . . C C10 0.4416(2) 0.31192(13) 0.64783(8) 0.0434(3) Uani d . 1 . . C C11 0.2682(2) 0.30333(14) 0.58322(9) 0.0463(3) Uani d . 1 . . C C12 0.1198(3) 0.16483(16) 0.54764(11) 0.0588(4) Uani d . 1 . . H H12A 0.0640 0.1744 0.4898 0.088 Uiso calc R 1 . . H H12B 0.0030 0.1345 0.5824 0.088 Uiso calc R 1 . . H H12C 0.1978 0.0973 0.5480 0.088 Uiso calc R 1 . . C C13 0.3573(2) 0.54308(14) 0.58070(8) 0.0447(3) Uani d . 1 . . C C14 0.3076(3) 0.66120(16) 0.54642(10) 0.0547(4) Uani d . 1 . . H H14A 0.1939 0.6494 0.5037 0.066 Uiso calc R 1 . . C C15 0.4265(3) 0.79222(17) 0.57609(12) 0.0622(4) Uani d . 1 . . H H15A 0.3928 0.8693 0.5535 0.075 Uiso calc R 1 . . C C16 0.5992(3) 0.81211(15) 0.64035(12) 0.0596(4) Uani d . 1 . . H H16A 0.6782 0.9020 0.6602 0.072 Uiso calc R 1 . . C C17 0.6522(3) 0.70013(15) 0.67399(10) 0.0511(3) Uani d . 1 . . H H17A 0.7675 0.7145 0.7162 0.061 Uiso calc R 1 . . C C18 0.5324(2) 0.56215(13) 0.64491(8) 0.0422(3) Uani d . 1 . . C C19 0.5751(2) 0.44052(13) 0.67829(8) 0.0414(3) Uani d . 1 . . C C20 0.7569(2) 0.45328(13) 0.74642(8) 0.0437(3) Uani d . 1 . . C C21 0.9681(3) 0.50871(19) 0.72893(11) 0.0599(4) Uani d . 1 . . H H21A 0.9977 0.5393 0.6744 0.072 Uiso calc R 1 . . C C22 1.1357(3) 0.5186(2) 0.79260(14) 0.0710(5) Uani d . 1 . . H H22A 1.2772 0.5567 0.7807 0.085 Uiso calc R 1 . . C C23 1.0937(3) 0.4725(2) 0.87317(12) 0.0673(5) Uani d . 1 . . H H23A 1.2066 0.4777 0.9153 0.081 Uiso calc R 1 . . C C24 0.8847(3) 0.41878(18) 0.89139(11) 0.0623(4) Uani d . 1 . . H H24A 0.8563 0.3886 0.9461 0.075 Uiso calc R 1 . . C C25 0.7164(2) 0.40945(15) 0.82857(9) 0.0512(3) Uani d . 1 . . H H25A 0.5753 0.3736 0.8414 0.061 Uiso calc R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl 0.0863(4) 0.1060(5) 0.0916(4) -0.0055(3) 0.0264(3) 0.0365(3) O 0.0731(7) 0.0532(6) 0.0893(8) 0.0308(6) 0.0285(6) 0.0164(6) N 0.0481(6) 0.0462(6) 0.0503(6) 0.0133(5) 0.0028(5) 0.0012(5) C1 0.0537(8) 0.0416(7) 0.0515(7) 0.0073(6) 0.0036(6) 0.0039(5) C2 0.0624(9) 0.0487(8) 0.0697(10) 0.0146(7) 0.0107(7) 0.0116(7) C3 0.0731(11) 0.0506(8) 0.0718(10) 0.0093(7) 0.0057(8) 0.0178(7) C4 0.0599(9) 0.0639(9) 0.0542(8) -0.0025(7) 0.0051(7) 0.0109(7) C5 0.0627(10) 0.0746(11) 0.0719(11) 0.0178(8) 0.0168(8) 0.0097(8) C6 0.0667(10) 0.0536(8) 0.0677(9) 0.0189(7) 0.0126(7) 0.0111(7) C7 0.0600(8) 0.0358(6) 0.0576(8) 0.0121(6) 0.0061(6) 0.0067(5) C8 0.0636(9) 0.0368(6) 0.0634(8) 0.0146(6) 0.0107(7) 0.0104(6) C9 0.0551(8) 0.0377(6) 0.0540(7) 0.0135(6) 0.0082(6) 0.0043(5) C10 0.0478(7) 0.0374(6) 0.0460(6) 0.0120(5) 0.0112(5) 0.0043(5) C11 0.0475(7) 0.0404(6) 0.0497(7) 0.0102(5) 0.0079(5) -0.0003(5) C12 0.0581(8) 0.0442(7) 0.0668(9) 0.0065(6) -0.0008(7) -0.0035(6) C13 0.0488(7) 0.0419(6) 0.0454(6) 0.0152(5) 0.0093(5) 0.0047(5) C14 0.0580(8) 0.0511(8) 0.0578(8) 0.0214(6) 0.0024(6) 0.0100(6) C15 0.0742(10) 0.0447(7) 0.0734(10) 0.0255(7) 0.0080(8) 0.0132(7) C16 0.0712(10) 0.0368(7) 0.0684(9) 0.0124(6) 0.0065(7) 0.0008(6) C17 0.0579(8) 0.0413(7) 0.0522(7) 0.0121(6) 0.0040(6) 0.0016(5) C18 0.0492(7) 0.0374(6) 0.0411(6) 0.0127(5) 0.0099(5) 0.0036(5) C19 0.0466(6) 0.0390(6) 0.0403(6) 0.0134(5) 0.0099(5) 0.0039(5) C20 0.0491(7) 0.0386(6) 0.0454(6) 0.0153(5) 0.0068(5) 0.0021(5) C21 0.0529(8) 0.0722(10) 0.0563(8) 0.0185(7) 0.0134(6) 0.0028(7) C22 0.0461(8) 0.0879(13) 0.0803(12) 0.0219(8) 0.0073(8) -0.0080(9) C23 0.0642(10) 0.0716(10) 0.0683(10) 0.0301(8) -0.0129(8) -0.0077(8) C24 0.0742(10) 0.0602(9) 0.0508(8) 0.0198(8) -0.0021(7) 0.0065(6) C25 0.0544(8) 0.0476(7) 0.0488(7) 0.0108(6) 0.0058(6) 0.0060(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C11 N C13 . . 118.73(12) ? C6 C1 C2 . . 118.20(15) ? C6 C1 C7 . . 118.85(14) ? C2 C1 C7 . . 122.95(14) ? C3 C2 C1 . . 120.99(16) ? C3 C2 H2A . . 119.5 ? C1 C2 H2A . . 119.5 ? C4 C3 C2 . . 119.06(16) ? C4 C3 H3A . . 120.5 ? C2 C3 H3A . . 120.5 ? C3 C4 C5 . . 121.40(16) ? C3 C4 Cl . . 119.65(14) ? C5 C4 Cl . . 118.96(15) ? C4 C5 C6 . . 118.56(17) ? C4 C5 H5A . . 120.7 ? C6 C5 H5A . . 120.7 ? C1 C6 C5 . . 121.79(16) ? C1 C6 H6A . . 119.1 ? C5 C6 H6A . . 119.1 ? C8 C7 C1 . . 126.86(13) ? C8 C7 H7A . . 116.6 ? C1 C7 H7A . . 116.6 ? C7 C8 C9 . . 124.21(13) ? C7 C8 H8A . . 117.9 ? C9 C8 H8A . . 117.9 ? O C9 C8 . . 120.17(13) ? O C9 C10 . . 119.62(13) ? C8 C9 C10 . . 120.21(12) ? C19 C10 C11 . . 119.78(12) ? C19 C10 C9 . . 119.63(12) ? C11 C10 C9 . . 120.30(12) ? N C11 C10 . . 122.56(12) ? N C11 C12 . . 116.00(13) ? C10 C11 C12 . . 121.44(13) ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? N C13 C18 . . 122.82(12) ? N C13 C14 . . 117.62(13) ? C18 C13 C14 . . 119.55(13) ? C15 C14 C13 . . 120.05(14) ? C15 C14 H14A . . 120.0 ? C13 C14 H14A . . 120.0 ? C14 C15 C16 . . 120.79(14) ? C14 C15 H15A . . 119.6 ? C16 C15 H15A . . 119.6 ? C17 C16 C15 . . 120.43(14) ? C17 C16 H16A . . 119.8 ? C15 C16 H16A . . 119.8 ? C16 C17 C18 . . 120.51(14) ? C16 C17 H17A . . 119.7 ? C18 C17 H17A . . 119.7 ? C13 C18 C17 . . 118.66(12) ? C13 C18 C19 . . 117.70(12) ? C17 C18 C19 . . 123.63(13) ? C10 C19 C18 . . 118.40(12) ? C10 C19 C20 . . 121.16(12) ? C18 C19 C20 . . 120.42(11) ? C21 C20 C25 . . 118.93(14) ? C21 C20 C19 . . 120.71(13) ? C25 C20 C19 . . 120.37(13) ? C20 C21 C22 . . 120.14(16) ? C20 C21 H21A . . 119.9 ? C22 C21 H21A . . 119.9 ? C23 C22 C21 . . 120.37(16) ? C23 C22 H22A . . 119.8 ? C21 C22 H22A . . 119.8 ? C24 C23 C22 . . 119.90(16) ? C24 C23 H23A . . 120.1 ? C22 C23 H23A . . 120.1 ? C23 C24 C25 . . 120.18(16) ? C23 C24 H24A . . 119.9 ? C25 C24 H24A . . 119.9 ? C24 C25 C20 . . 120.47(15) ? C24 C25 H25A . . 119.8 ? C20 C25 H25A . . 119.8 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl C4 . 1.7399(17) ? O C9 . 1.2149(19) ? N C11 . 1.3147(18) ? N C13 . 1.3646(18) ? C1 C6 . 1.380(2) ? C1 C2 . 1.397(2) ? C1 C7 . 1.467(2) ? C2 C3 . 1.384(2) ? C2 H2A . 0.9300 ? C3 C4 . 1.379(3) ? C3 H3A . 0.9300 ? C4 C5 . 1.381(3) ? C5 C6 . 1.385(2) ? C5 H5A . 0.9300 ? C6 H6A . 0.9300 ? C7 C8 . 1.326(2) ? C7 H7A . 0.9300 ? C8 C9 . 1.471(2) ? C8 H8A . 0.9300 ? C9 C10 . 1.5142(18) ? C10 C19 . 1.3770(18) ? C10 C11 . 1.4267(19) ? C11 C12 . 1.5053(19) ? C12 H12A . 0.9600 ? C12 H12B . 0.9600 ? C12 H12C . 0.9600 ? C13 C18 . 1.4149(19) ? C13 C14 . 1.4173(19) ? C14 C15 . 1.365(2) ? C14 H14A . 0.9300 ? C15 C16 . 1.403(2) ? C15 H15A . 0.9300 ? C16 C17 . 1.367(2) ? C16 H16A . 0.9300 ? C17 C18 . 1.4196(19) ? C17 H17A . 0.9300 ? C18 C19 . 1.4253(17) ? C19 C20 . 1.4929(18) ? C20 C21 . 1.385(2) ? C20 C25 . 1.390(2) ? C21 C22 . 1.388(2) ? C21 H21A . 0.9300 ? C22 C23 . 1.375(3) ? C22 H22A . 0.9300 ? C23 C24 . 1.374(3) ? C23 H23A . 0.9300 ? C24 C25 . 1.384(2) ? C24 H24A . 0.9300 ? C25 H25A . 0.9300 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . . . . 0.4(3) ? C7 C1 C2 C3 . . . . -179.28(15) ? C1 C2 C3 C4 . . . . -0.5(3) ? C2 C3 C4 C5 . . . . 0.1(3) ? C2 C3 C4 Cl . . . . 179.88(13) ? C3 C4 C5 C6 . . . . 0.2(3) ? Cl C4 C5 C6 . . . . -179.55(14) ? C2 C1 C6 C5 . . . . -0.1(3) ? C7 C1 C6 C5 . . . . 179.63(16) ? C4 C5 C6 C1 . . . . -0.2(3) ? C6 C1 C7 C8 . . . . -176.02(16) ? C2 C1 C7 C8 . . . . 3.7(3) ? C1 C7 C8 C9 . . . . -178.63(14) ? C7 C8 C9 O . . . . 172.12(16) ? C7 C8 C9 C10 . . . . -7.4(2) ? O C9 C10 C19 . . . . -67.03(19) ? C8 C9 C10 C19 . . . . 112.49(15) ? O C9 C10 C11 . . . . 106.75(17) ? C8 C9 C10 C11 . . . . -73.73(18) ? C13 N C11 C10 . . . . -0.7(2) ? C13 N C11 C12 . . . . 179.73(13) ? C19 C10 C11 N . . . . -0.1(2) ? C9 C10 C11 N . . . . -173.84(13) ? C19 C10 C11 C12 . . . . 179.44(13) ? C9 C10 C11 C12 . . . . 5.7(2) ? C11 N C13 C18 . . . . 0.4(2) ? C11 N C13 C14 . . . . -178.23(13) ? N C13 C14 C15 . . . . 177.86(15) ? C18 C13 C14 C15 . . . . -0.8(2) ? C13 C14 C15 C16 . . . . 0.2(3) ? C14 C15 C16 C17 . . . . 0.4(3) ? C15 C16 C17 C18 . . . . -0.5(3) ? N C13 C18 C17 . . . . -177.84(13) ? C14 C13 C18 C17 . . . . 0.8(2) ? N C13 C18 C19 . . . . 0.69(19) ? C14 C13 C18 C19 . . . . 179.30(12) ? C16 C17 C18 C13 . . . . -0.1(2) ? C16 C17 C18 C19 . . . . -178.57(13) ? C11 C10 C19 C18 . . . . 1.17(19) ? C9 C10 C19 C18 . . . . 174.99(11) ? C11 C10 C19 C20 . . . . 179.45(11) ? C9 C10 C19 C20 . . . . -6.74(19) ? C13 C18 C19 C10 . . . . -1.45(18) ? C17 C18 C19 C10 . . . . 177.00(13) ? C13 C18 C19 C20 . . . . -179.74(11) ? C17 C18 C19 C20 . . . . -1.3(2) ? C10 C19 C20 C21 . . . . 114.65(16) ? C18 C19 C20 C21 . . . . -67.11(18) ? C10 C19 C20 C25 . . . . -65.29(17) ? C18 C19 C20 C25 . . . . 112.95(15) ? C25 C20 C21 C22 . . . . 0.6(2) ? C19 C20 C21 C22 . . . . -179.32(15) ? C20 C21 C22 C23 . . . . 0.6(3) ? C21 C22 C23 C24 . . . . -1.3(3) ? C22 C23 C24 C25 . . . . 0.8(3) ? C23 C24 C25 C20 . . . . 0.5(2) ? C21 C20 C25 C24 . . . . -1.2(2) ? C19 C20 C25 C24 . . . . 178.80(13) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30656522