#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003397.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003397 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 729 _journal_page_last 732 _publ_section_title ; 5,7a-Epoxy-3-oxo-2-phenyl-3a,4,5,7a-tetrahydroisoindoline-4-carboxylic Acid in Two Crystalline Phases, Solvated with DMSO and Unsolvated ; _chemical_formula_moiety 'C15 H13 N1 O4, C2 H6 O1 S1' _chemical_formula_sum 'C17 H19 N O5 S' _[local]_cod_chemical_formula_sum_orig 'C17 H19 N1 O5 S1' _chemical_formula_weight 349.35 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' _cell_length_a 7.813(2) _cell_length_b 11.830(2) _cell_length_c 19.022(6) _cell_angle_alpha 90.00 _cell_angle_beta 100.61(3) _cell_angle_gamma 90.00 _cell_volume 1728.1(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.343 _exptl_crystal_density_meas 1.35(2) _exptl_crystal_density_method flotation _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 45 _exptl_absorpt_coefficient_mu 1.78 _cell_measurement_temperature 293 _exptl_crystal_description 'hexagonal prism' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3881 _reflns_number_total 3881 _reflns_number_observed 3449 _reflns_observed_criterion refl_obs_if_I_>_3.0_sigma(I) _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 45 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 4 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .044 _refine_ls_wR_factor_obs .044 _refine_ls_wR_factor_all .044 _refine_ls_goodness_of_fit_obs 0.74 _refine_ls_goodness_of_fit_all 0.74 _refine_ls_number_reflns 3449 _refine_ls_number_parameters 274 _refine_ls_hydrogen_treatment ; H-atom displacement parameters not refined ; _refine_ls_weighting_scheme unit _refine_ls_shift/esd_max .15 _refine_diff_density_max .21 _refine_diff_density_min -.20 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source O 'International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B' C 'International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B' H 'International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv C1 .3214(3) .1865(2) .1433(1) 3.4(1) C2 .3234(4) .1896(2) .0720(1) 4.5(1) C3 .2704(5) .0953(3) .0307(1) 5.6(1) C4 .2164(5) .0019(2) .0625(1) 5.5(1) C5 .2144(4) -.0023(2) .1343(1) 4.0(1) C6 .2704(2) .0911(2) .1769(1) 2.4(1) N7 .2800(5) .0904(1) .2519(1) 2.2(1) C8 .4057(3) .1634(2) .2985(1) 2.8(1) C9 .3598(2) .1473(2) .3705(1) 2.5(1) C10 .2687(2) .0307(2) .3683(1) 2.3(1) C11 .1930(2) .0189(1) .2891(1) 2.1(1) O12 .0787(2) -.0473(1) .2637(1) 3.3(1) C13 .4812(3) .1615(2) .4406(1) 3.6(1) C14 .3806(3) .1744(2) .4881(1) 3.9(1) C15 .1958(3) .1714(2) .4473(1) 3.0(1) C16 .1496(3) .0477(2) .4246(1) 2.7(1) C17 -.0422(3) .0325(2) .3961(1) 2.9(1) O18 -.0932(2) -.0737(1) .4000(1) 3.6(1) O19 -.1416(2) .1074(1) .3725(1) 4.6(1) O20 .2167(2) .2195(1) .3799(1) 2.9(1) S21 -.4561(1) -.1883(1) .2725(1) 3.9(1) C22 -.3440(4) -.1390(3) .2048(2) 5.1(1) C23 -.3319(4) -.3108(3) .2993(2) 5.5(1) O24 -.4107(2) -.1073(2) .3343(1) 4.8(1) H1 .366(3) .254(2) .174(1) ? H2 .350(3) .269(2) .047(1) ? H3 .265(3) .103(2) -.017(1) ? H4 .175(3) -.050(2) .035(1) ? H5 .201(3) -.066(2) .158(1) ? H6 .376(3) .244(2) .281(1) ? H7 .512(3) .142(2) .293(1) ? H8 .372(3) -.025(2) .381(1) ? H9 .576(3) .143(2) .293(1) ? H10 .411(3) .180(2) .541(1) ? H11 .130(3) .200(2) .468(1) ? H12 .174(3) -.002(2) .458(1) ? H13 -.194(3) -.079(2) .373(1) ? H14 -.218(3) -.126(2) .230(1) ? H15 -.366(3) -.205(2) .161(1) ? H16 -.394(3) -.076(2) .194(1) ? H17 -.322(3) -.356(2) .258(1) ? H18 -.212(3) -.291(2) .315(1) ? H19 -.359(3) -.333(3) .342(1) ?