(<i>E</i>)-2-Benzoyl-3-[1-phenyl-3-(thiophen-2-yl)-1<i>H</i>-pyrazol-4-yl]acrylonitrile
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180171–; doi:10.1107/S2414314618001712

data_1548842
_publ_section_title
;
 (<i>E</i>)-2-Benzoyl-3-[1-phenyl-3-(thiophen-2-yl)-1<i>H</i>-pyrazol-4-yl]acrylonitrile
;
_journal_coeditor_code           IS4023
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180171
_journal_paper_doi               10.1107/S2414314618001712
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C23 H15 N3 O S'
_chemical_formula_moiety         'C23 H15 N3 O S'
_chemical_formula_sum            'C23 H15 N3 O S'
_chemical_formula_weight         381.44
_chemical_name_systematic
(<i>E</i>)-2-Benzoyl-3-[1-phenyl-3-(thiophen-2-yl)-1<i>H</i>-pyrazol-4-yl]acrylonitrile
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 94.423(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2666(10)
_cell_length_b                   9.7769(4)
_cell_length_c                   20.3265(12)
_cell_measurement_reflns_used    4056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.1670
_cell_measurement_theta_min      3.4740
_cell_volume                     3817.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22054
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.937
_diffrn_reflns_theta_min         2.895
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9267
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0637P)^2^+0.3861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                4750
_reflns_number_total             9267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1548842
_cod_database_fobs_code          1548842
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              69588
_shelx_res_checksum              47350