Crystal structure of (E)-N-(4-bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamide
Abu-Zaied, Mamdouh A.; Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024003086

data_2023094
_publ_section_title
;
 Crystal structure of
 (E)-N-(4-bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamide
;
_journal_coeditor_code           JP2004
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024003086
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C23 H21 Br N4 O'
_chemical_formula_moiety         'C23 H21 Br N4 O'
_chemical_formula_sum            'C23 H21 Br N4 O'
_chemical_formula_weight         449.35
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-(4-Bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-enamide
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                109.790(6)
_cell_angle_beta                 96.720(6)
_cell_angle_gamma                90.657(6)
_cell_formula_units_Z            4
_cell_length_a                   9.2260(6)
_cell_length_b                   12.7703(9)
_cell_length_c                   18.6607(13)
_cell_measurement_reflns_used    28092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.0220
_cell_measurement_theta_min      4.8200
_cell_volume                     2051.4(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        77.500
_diffrn_reflns_theta_max         80.675
_diffrn_reflns_theta_min         2.537
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       lath
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+3.4902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                8436
_reflns_number_total             8658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2004.cif
_cod_data_source_block           I
_cod_database_code               2023094
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              50881
_shelx_res_checksum              5863