2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate
Bulatov, Evgeny; Boyarskaya, Dina; Chulkova, Tatiana; Haukka, Matti; Acta Crystallographica Section E 70 (2014) o260–; doi:10.1107/S1600536814002372

data_2239451
_publ_section_title
;
 2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate
;
_journal_coeditor_code           KQ2011
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o260
_journal_paper_doi               10.1107/S1600536814002372
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H11 N O2, C5 H9 N O'
_chemical_formula_moiety         'C16 H11 N O2, C5 H9 N O'
_chemical_formula_sum            'C21 H20 N2 O3'
_chemical_formula_weight         348.39
_chemical_name_systematic
;
2,3-Diphenylmaleimide 1-methylpyrrolidin-2-one monosolvate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.469(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1962(3)
_cell_length_b                   10.0002(2)
_cell_length_c                   13.5600(3)
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      36.6810
_cell_measurement_theta_min      3.7290
_cell_volume                     1759.65(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_molecular_graphics    '<i>CrystalMaker</i> (CrystalMaker, 2011)'
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and <i>SHELXLE</i>
(H\"ubschle
<i>et al.</i>, 2011)
;
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
'Agilent SuperNova (Single source at offset, Eos)'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22206
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.485
_diffrn_reflns_theta_min         3.134
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>, Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                5708
_reflns_number_total             8818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kq2011sup1.cif
_cod_data_source_block           I
_cod_database_code               2239451
_cod_database_fobs_code          2239451
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              87251
_shelx_res_checksum              77799
_shelxl_version_number           .2013