4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole dioxane monosolvate
Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra Nanjunda; Acta Crystallographica Section E 68 (2012) o972–o973; doi:10.1107/S1600536812009117

data_2234216
_publ_section_title
;
 4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole
 dioxane monosolvate
;
_journal_coeditor_code           HB6659
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o972
_journal_page_last               o973
_journal_paper_doi               10.1107/S1600536812009117
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C37 H30 N4 O, C4 H8 O2'
_chemical_formula_moiety         'C37 H30 N4 O, C4 H8 O2'
_chemical_formula_sum            'C41 H38 N4 O3'
_chemical_formula_weight         634.75
_chemical_name_systematic
;
4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-3-(4-\
methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole dioxane monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.3090(10)
_cell_angle_beta                 90.4680(10)
_cell_angle_gamma                98.5580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1189(2)
_cell_length_b                   13.0541(2)
_cell_length_c                   13.0852(2)
_cell_measurement_reflns_used    6011
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.34
_cell_volume                     1662.48(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and, PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31208
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.3385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                5913
_reflns_number_total             9701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6659.cif
_cod_data_source_block           I
_cod_database_code               2234216
_cod_database_fobs_code          2234216