2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-4,5-dimethyl-1<i>H</i>-imidazole
Gayathri, P.; Jayabharathi, J.; Saravanan, K.; Thiruvalluvar, A.; Butcher, R.J.; Acta Crystallographica Section E 66 (2010) o1791–; doi:10.1107/S1600536810024104

data_2226724
_publ_section_title
;
 2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-4,5-dimethyl-1<i>H</i>-imidazole
;
_journal_coeditor_code           WN2396
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1791
_journal_paper_doi               10.1107/S1600536810024104
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H17 F N2 O'
_chemical_formula_moiety         'C18 H17 F N2 O'
_chemical_formula_structural     'C18 H17 F N2 O'
_chemical_formula_sum            'C18 H17 F N2 O'
_chemical_formula_weight         296.34
_chemical_melting_point          385
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-4,5-dimethyl-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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.51320(10)
_cell_length_b                   9.5128(2)
_cell_length_c                   19.2610(3)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2514
_cell_measurement_theta_min      4.6202
_cell_volume                     1548.87(4)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        77.46
_diffrn_reflns_theta_max         77.46
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       0.0214(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.1231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2744
_reflns_number_total             3235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2396.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226724
_cod_database_fobs_code          2226724