3-Oxo-2-phenyl-3a,4,5,7a-tetrahydro-5,7a-epoxyisoindoline-4-carboxylic Acid in Two Crystalline Phases, Solvated with DMSO and Unsolvated
Pèpe, G.; Reboul, J.-P.; Brun, P.; Zylber, J.; Acta Crystallographica Section C 51 (1995) 729–732; doi:10.1107/S010827019401142X

data_2003398
_publ_section_title
;
 3-Oxo-2-phenyl-3a,4,5,7a-tetrahydro-5,7a-epoxyisoindoline-4-carboxylic
 Acid in Two Crystalline Phases, Solvated with DMSO and Unsolvated
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              729
_journal_page_last               732
_journal_paper_doi               10.1107/S010827019401142X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H13 N1 O4'
_chemical_formula_structural     'C15 H13 N1 O4'
_chemical_formula_sum            'C15 H13 N O4'
_chemical_formula_weight         271.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B)'
_cell_angle_alpha                90.00
_cell_angle_beta                 81.41(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.961(5)
_cell_length_b                   13.219(2)
_cell_length_c                   11.598(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     2571.2(10)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'program elaborated at CRMC2'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Word 5.0 on Machintoch LC II'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.1928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5489
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.41(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .25
_refine_diff_density_min         -.23
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment
;
H-atom displacement parameters not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .13
_refine_ls_shift/esd_mean        .13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          2552
_reflns_number_total             5489
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1143.cif
_cod_data_source_block           pepe2
_cod_depositor_comments
;
 Changed the value of the '_atom_site_type_symbol' data item for hydrogen
 atoms from '?' to 'H'.

 Antanas Vaitkus,
 2019-09-11
;
_cod_original_cell_volume        2571.6(7)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'C15 H13 N1 O4'
_cod_database_code               2003398