Crystal structure of 3-(4-methylphenyl)-1-phenyl-5-[(<i>E</i>)-2-phenylethenyl]-1<i>H</i>-pyrazole
Adam, Farook; Charishma, Sharath Poojary; Prabhu, Basrur Ramya; Samshuddin, Seranthimata; Ameram, Nadiah; Acta Crystallographica Section E 71 (2015) o1020–; doi:10.1107/S2056989015022811

data_2241394
_publ_section_title
;
 Crystal structure of
 3-(4-methylphenyl)-1-phenyl-5-[(<i>E</i>)-2-phenylethenyl]-1<i>H</i>-pyrazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1020
_journal_paper_doi               10.1107/S2056989015022811
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C24 H20 N2'
_chemical_formula_moiety         'C24 H20 N2'
_chemical_formula_sum            'C24 H20 N2'
_chemical_formula_weight         336.42
_chemical_melting_point_gt       471
_chemical_melting_point_lt       474
_chemical_name_systematic
3-(4-Methylphenyl)-1-phenyl-5-[(<i>E</i>)-2-phenylethenyl]-1<i>H</i>-pyrazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.8910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6470(8)
_cell_length_b                   14.1077(12)
_cell_length_c                   14.0062(12)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.18
_cell_volume                     1842.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32138
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.333
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0767P)^2^+0.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                4226
_reflns_number_total             5495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7552sup1.cif
_cod_data_source_block           I
_cod_database_code               2241394
_cod_database_fobs_code          2241394
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              7019
_shelx_res_checksum              62111