1-[(Biphenyl-4-yl)(phenyl)methyl]-1<i>H</i>-imidazole (bifonazole)
Van Eerdenbrugh, Bernard; Fanwick, Phillip E.; Taylor, Lynne S.; Acta Crystallographica Section E 66 (2010) o2649–; doi:10.1107/S1600536810037876

data_2227961
_publ_section_title
;
 1-[(Biphenyl-4-yl)(phenyl)methyl]-1<i>H</i>-imidazole (bifonazole)
;
_journal_coeditor_code           RZ2487
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2649
_journal_paper_doi               10.1107/S1600536810037876
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H18 N2'
_chemical_formula_moiety         'C22 H18 N2'
_chemical_formula_sum            'C22 H18 N2'
_chemical_formula_weight         310.40
_chemical_name_common            bifonazole
_chemical_name_systematic
;
1-[(Biphenyl-4-yl)(phenyl)methyl]-1<i>H</i>-imidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.805(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9737(7)
_cell_length_b                   6.2591(6)
_cell_length_c                   33.265(3)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      2
_cell_volume                     1656.5(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.9420
_diffrn_measured_fraction_theta_max 0.9420
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19391
_diffrn_reflns_theta_full        71.8
_diffrn_reflns_theta_max         71.76
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.20E-02
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.7321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2801
_reflns_number_total             3064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2487.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227961
_cod_database_fobs_code          2227961