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_2003397
_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, C2 H6 O1 S1'
_chemical_formula_sum            'C17 H19 N O5 S'
_chemical_formula_weight         349.35
_chemical_name_systematic
;
N-Phenyl-4-oxo-tricyclo-3-aza-10-oxa[5.2.1.0^1,5^]-dec-8-ene-
6-carboxylic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.813(2)
_cell_length_b                   11.830(2)
_cell_length_c                   19.022(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1728.1(8)
_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_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3881
_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    1.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      1.35(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         .21
_refine_diff_density_min         -.20
_refine_ls_goodness_of_fit_all   0.74
_refine_ls_goodness_of_fit_obs   0.74
_refine_ls_hydrogen_treatment
;
H-atom displacement parameters not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         .15
_refine_ls_shift/esd_mean        .15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .044
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          3449
_reflns_number_total             3881
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1143.cif
_cod_data_source_block           pepe1
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_cell_volume        1728.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H19 N1 O5 S1'
_cod_database_code               2003397