Crystal structure and Hirshfeld surface analysis of (3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
Mohamed, Shaaban K.; Said, Awad I.; Mague, Joel T.; El-Emary, Talaat I.; Akkurt, Mehmet; Elgarhy, Sahar M. I.; Acta Crystallographica Section E 77 (2021) 356–359; doi:10.1107/S2056989021002358

data_2243777
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
;
_journal_coeditor_code           EX2041
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              356
_journal_page_last               359
_journal_paper_doi               10.1107/S2056989021002358
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C33 H26 N4 O4'
_chemical_formula_moiety         'C33 H26 N4 O4'
_chemical_formula_sum            'C33 H26 N4 O4'
_chemical_formula_weight         542.58
_chemical_name_systematic
(3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                73.5670(10)
_cell_angle_beta                 74.6130(10)
_cell_angle_gamma                64.2180(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5014(3)
_cell_length_b                   11.5340(3)
_cell_length_c                   11.7878(3)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.9679
_cell_measurement_theta_min      3.9640
_cell_volume                     1332.10(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i>  (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         71.961
_diffrn_reflns_theta_min         3.964
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL</i> 2016/6 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0455P)^2^+0.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4357
_reflns_number_total             4940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2041sup1.cif
_cod_data_source_block           I
_cod_database_code               2243777
_cod_database_fobs_code          2243777
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              6214
_shelx_res_checksum              71625