(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180069–; doi:10.1107/S241431461800069X

data_1548730
_publ_section_title
;
 (<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
;
_journal_coeditor_code           ZL4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180069
_journal_paper_doi               10.1107/S241431461800069X
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C27 H20 Br N5 O'
_chemical_formula_moiety         'C27 H20 Br N5 O'
_chemical_formula_sum            'C27 H20 Br N5 O'
_chemical_formula_weight         510.39
_chemical_name_systematic
(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 106.473(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0387(12)
_cell_length_b                   6.8105(3)
_cell_length_c                   24.385(2)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8260
_cell_measurement_theta_min      3.2960
_cell_volume                     2395.0(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) and CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_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  0.0327
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22293
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.909
_diffrn_reflns_theta_min         3.115
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.724
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0770P)^2^+1.0166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2916
_reflns_number_total             5994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1548730
_cod_database_fobs_code          1548730
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              56034
_shelx_res_checksum              44663