(<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}prop-2-en-1-one
Abu El-Enin, Mohammed Abu Bakr; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; El-Hiti, Gamal A.; IUCrData 2 (2017) x171729–; doi:10.1107/S2414314617017291

data_1548800
_publ_section_title
;
 (<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-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_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171729
_journal_paper_doi               10.1107/S2414314617017291
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C32 H28 N8 O'
_chemical_formula_moiety         'C32 H28 N8 O'
_chemical_formula_sum            'C32 H28 N8 O'
_chemical_formula_weight         540.62
_chemical_name_systematic
(<i>E</i>)-1-[5-Methyl-1-(<i>p</i>-tolyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(<i>p</i>-tolyl)-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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                63.536(2)
_cell_angle_beta                 83.760(2)
_cell_angle_gamma                85.214(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6115(4)
_cell_length_b                   15.2036(9)
_cell_length_c                   15.3021(8)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.54
_cell_volume                     1367.75(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.537
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0593P)^2^+0.7631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4464
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5410sup1.cif
_cod_data_source_block           I
_cod_database_code               1548800
_cod_database_fobs_code          1548800
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              26088
_shelx_res_checksum              44983