#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/66/2216650.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_2216650 loop_ _publ_author_name 'Li, Hai-lin' 'Zeng, Hai-su' 'Kang, Si-shun' 'Wang, Hai-bo' _publ_section_title ; 4-Methoxybenzamide oxime ; _journal_coeditor_code LW2044 _journal_issue 12 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o4763 _journal_page_last o4763 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'C8 H10 N2 O2' _chemical_formula_moiety 'C8 H10 N2 O2' _chemical_formula_sum 'C8 H10 N2 O2' _chemical_formula_weight 166.18 _chemical_melting_point 390 _chemical_name_systematic ; 4-Methoxybenzamide oxime ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 98.32(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.924(3) _cell_length_b 5.0820(10) _cell_length_c 10.784(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13 _cell_measurement_theta_min 9 _cell_volume 809.3(3) _computing_cell_refinement 'CAD-4 Software( Enraf--Nonius,1989)' _computing_data_collection 'CAD-4 Software (Enraf--Nonius,1989)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo,1995)' _computing_molecular_graphics 'SHELXTL (Siemens,1996)' _computing_publication_material 'PLATON (Spek, 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Enraf--Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0218 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1581 _diffrn_reflns_theta_full 25.97 _diffrn_reflns_theta_max 25.97 _diffrn_reflns_theta_min 1.38 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 2h _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.100 _exptl_absorpt_correction_T_max 0.9803 _exptl_absorpt_correction_T_min 0.9611 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.290 _refine_diff_density_min -0.307 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 109 _refine_ls_number_reflns 1581 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.1042 _refine_ls_R_factor_gt 0.0737 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.8500P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1628 _refine_ls_wR_factor_ref 0.1998 _reflns_number_gt 1139 _reflns_number_total 1581 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file lw2044.cif _[local]_cod_cif_authors_sg_H-M P21/C _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2216650 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 O O1 0.09171(17) 1.0551(6) 0.6300(2) 0.0584(8) Uani d . 1 N N1 0.39977(19) 1.0978(6) 1.1139(2) 0.0447(7) Uani d . 1 H H1A 0.4421 1.0689 1.1754 0.054 Uiso calc R 1 H H1B 0.3695 1.2422 1.1106 0.054 Uiso calc R 1 C C1 0.0286(3) 1.2658(10) 0.6303(4) 0.0706(12) Uani d . 1 H H1C -0.0166 1.2530 0.5576 0.106 Uiso calc R 1 H H1D 0.0599 1.4307 0.6291 0.106 Uiso calc R 1 H H1E 0.0001 1.2556 0.7045 0.106 Uiso calc R 1 O O2 0.49656(15) 0.6850(5) 1.1236(2) 0.0471(7) Uani d . 1 H H2A 0.5230 0.5436 1.1234 0.071 Uiso calc R 1 N N2 0.42404(17) 0.6930(6) 1.0210(2) 0.0396(7) Uani d . 1 C C2 0.1603(2) 1.0373(7) 0.7280(3) 0.0420(8) Uani d . 1 C C3 0.1666(2) 1.1836(8) 0.8375(3) 0.0502(9) Uani d . 1 H H3A 0.1225 1.3079 0.8476 0.060 Uiso calc R 1 C C4 0.2388(2) 1.1439(8) 0.9315(3) 0.0490(9) Uani d . 1 H H4A 0.2429 1.2456 1.0039 0.059 Uiso calc R 1 C C5 0.3045(2) 0.9588(6) 0.9215(3) 0.0369(7) Uani d . 1 C C6 0.2972(2) 0.8165(8) 0.8104(3) 0.0487(9) Uani d . 1 H H6A 0.3419 0.6947 0.7994 0.058 Uiso calc R 1 C C7 0.2257(3) 0.8512(8) 0.7167(3) 0.0533(10) Uani d . 1 H H7A 0.2214 0.7482 0.6448 0.064 Uiso calc R 1 C C8 0.3808(2) 0.9153(7) 1.0217(3) 0.0370(7) Uani d . 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 O1 0.0535(15) 0.0737(19) 0.0432(13) 0.0074(14) -0.0094(11) 0.0004(13) N1 0.0510(16) 0.0471(17) 0.0338(13) 0.0011(14) -0.0012(12) -0.0030(13) C1 0.066(3) 0.075(3) 0.063(3) 0.008(2) -0.015(2) 0.010(2) O2 0.0469(13) 0.0515(15) 0.0397(12) 0.0117(12) -0.0045(10) 0.0020(11) N2 0.0407(14) 0.0426(16) 0.0325(13) 0.0038(13) -0.0046(11) 0.0042(12) C2 0.0394(17) 0.049(2) 0.0364(16) -0.0018(15) 0.0018(13) 0.0046(15) C3 0.051(2) 0.052(2) 0.0442(18) 0.0150(17) -0.0037(15) -0.0046(17) C4 0.055(2) 0.054(2) 0.0353(17) 0.0099(18) -0.0031(15) -0.0088(16) C5 0.0405(16) 0.0398(18) 0.0300(15) -0.0036(14) 0.0033(12) 0.0033(13) C6 0.0469(19) 0.057(2) 0.0399(17) 0.0169(17) -0.0021(14) -0.0095(16) C7 0.060(2) 0.061(2) 0.0377(17) 0.0098(19) 0.0030(16) -0.0087(17) C8 0.0408(16) 0.0417(18) 0.0286(14) 0.0012(14) 0.0049(12) 0.0034(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C2 O1 C1 118.1(3) C8 N1 H1A 120.0 C8 N1 H1B 120.0 H1A N1 H1B 120.0 O1 C1 H1C 109.5 O1 C1 H1D 109.5 H1C C1 H1D 109.5 O1 C1 H1E 109.5 H1C C1 H1E 109.5 H1D C1 H1E 109.5 N2 O2 H2A 109.5 C8 N2 O2 109.9(3) O1 C2 C7 116.1(3) O1 C2 C3 125.0(3) C7 C2 C3 118.8(3) C4 C3 C2 119.7(3) C4 C3 H3A 120.2 C2 C3 H3A 120.2 C5 C4 C3 122.1(3) C5 C4 H4A 119.0 C3 C4 H4A 119.0 C4 C5 C6 117.1(3) C4 C5 C8 122.1(3) C6 C5 C8 120.8(3) C7 C6 C5 121.6(3) C7 C6 H6A 119.2 C5 C6 H6A 119.2 C6 C7 C2 120.6(3) C6 C7 H7A 119.7 C2 C7 H7A 119.7 N2 C8 N1 123.1(3) N2 C8 C5 117.3(3) N1 C8 C5 119.5(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C2 1.364(4) O1 C1 1.426(5) N1 C8 1.359(4) N1 H1A 0.8600 N1 H1B 0.8600 C1 H1C 0.9600 C1 H1D 0.9600 C1 H1E 0.9600 O2 N2 1.432(3) O2 H2A 0.8200 N2 C8 1.302(4) C2 C7 1.377(5) C2 C3 1.387(5) C3 C4 1.384(5) C3 H3A 0.9300 C4 C5 1.375(5) C4 H4A 0.9300 C5 C6 1.390(5) C5 C8 1.469(4) C6 C7 1.370(5) C6 H6A 0.9300 C7 H7A 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A O2 . 0.8600 2.2200 2.541(4) 102.00 N1 H1A O2 2_657 0.8600 2.3000 3.056(3) 146.00 O2 H2A N2 3_667 0.8200 2.2000 2.839(4) 135.00 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 C1 O1 C2 C7 -172.4(4) C1 O1 C2 C3 10.1(5) O1 C2 C3 C4 178.7(3) C7 C2 C3 C4 1.2(6) C2 C3 C4 C5 -1.3(6) C3 C4 C5 C6 1.9(6) C3 C4 C5 C8 -179.6(3) C4 C5 C6 C7 -2.5(6) C8 C5 C6 C7 178.9(3) C5 C6 C7 C2 2.6(6) O1 C2 C7 C6 -179.6(4) C3 C2 C7 C6 -1.9(6) O2 N2 C8 N1 -4.7(4) O2 N2 C8 C5 179.3(2) C4 C5 C8 N2 160.8(3) C6 C5 C8 N2 -20.7(5) C4 C5 C8 N1 -15.4(5) C6 C5 C8 N1 163.1(3)