#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003398.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_2003398 _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' _chemical_formula_sum 'C15 H13 N1 O4' _chemical_formula_structural 'C15 H13 N1 O4' _chemical_formula_analytical ? _chemical_formula_weight 271.27 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,+y,-z -x,-y,-z 1/2+x,-y,+z x,1/2+y,1/2+z 1/2-x,1/2+y,1/2-z -x,1/2-y,1/2-z 1/2+x,1/2-y,1/2+z _symmetry_space_group_name_H-M 'A 2/a' _cell_length_a 16.961(5) _cell_length_b 13.219(2) _cell_length_c 11.598(2) _cell_angle_alpha 90.00 _cell_angle_beta 81.41(2) _cell_angle_gamma 90.00 _cell_volume 2571.6(7) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_meas 1.41(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 0.76 _cell_measurement_temperature 293 _exptl_crystal_description 'square prism' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _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 5489 _reflns_number_total 5489 _reflns_number_observed 2552 _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 -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _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 .041 _refine_ls_wR_factor_obs .041 _refine_ls_wR_factor_all .041 _refine_ls_goodness_of_fit_obs 0.93 _refine_ls_goodness_of_fit_all 0.93 _refine_ls_number_reflns 2552 _refine_ls_number_parameters 220 _refine_ls_hydrogen_treatment ; H-atom displacement parameters not refined ; _refine_ls_weighting_scheme unit _refine_ls_shift/esd_max .13 _refine_diff_density_max .25 _refine_diff_density_min -.23 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _atom_type_scat_source ; 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 -.0087(1) -.1955(1) -.4759(2) 3.0(1) C2 .0484(1) -.1829(2) -.4045(2) 3.6(1) C3 .1128(1) -.1198(2) -.4366(2) 3.2(1) C4 .1182(1) -.0656(1) -.5385(2) 3.2(1) C5 .0596(1) -.0742(1) -.6104(1) 2.5(1) C6 -.0043(1) -.1400(1) -.5801(1) 2.0(1) N7 -.0642(1) -.1524(1) -.6497(1) 2.0(1) C8 -.1442(1) -.1923(1) -.6012(1) 2.6(1) C9 -.1931(1) -.1682(1) -.6921(1) 1.7(1) C10 -.1348(1) -.1663(1) -.8076(1) 1.8(1) C11 -.0583(1) -.1360(1) -.7685(1) 2.2(1) O12 .0041(1) -.1060(1) -.8290(1) 3.0(1) C13 -.2709(1) -.2161(1) -.7113(2) 3.1(1) C14 -.3052(1) -.1531(2) -.7761(2) 3.0(1) C15 -.2512(1) -.0624(1) -.7945(1) 2.6(1) C16 -.1775(1) -.0947(1) -.8848(1) 2.6(1) C17 -.1285(1) -.0056(1) -.9375(1) 2.1(1) O18 -.0864(1) -.0294(1) -1.0369(1) 4.1(1) O19 -.1283(1) .0763(1) -.8954(1) 5.1(1) O20 -.2166(1) -.0624(1) -.6875(1) 2.2(1) H1 -.058(1) -.245(2) -.452(2) ? H2 .048(1) -.233(2) -.324(2) ? H3 .152(1) -.099(2) -.393(2) ? H4 .172(1) -.017(2) -.567(2) ? H5 .067(1) -.026(2) -.694(2) ? H6 -.172(1) -.159(2) -.533(2) ? H7 -.145(1) -.283(2) -.570(2) ? H8 -.126(1) -.227(2) -.847(2) ? H9 -.285(1) -.277(2) -.690(2) ? H10 -.356(1) -.176(2) -.811(2) ? H11 -.284(1) -.003(2) -.810(2) ? H12 -.191(1) -.135(2) -.949(2) ? H13 -.065(1) .013(2) -1.081(2) ?