1-(3,5-Dimethoxyphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
Rosepriya, S.; Thiruvalluvar, A.; Saravanan, K.; Jayabharathi, J.; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o256–; doi:10.1107/S1600536811055012

data_2233493
_publ_section_title
;
 1-(3,5-Dimethoxyphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
;
_journal_coeditor_code           HG5156
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o256
_journal_paper_doi               10.1107/S1600536811055012
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H19 F N2 O2'
_chemical_formula_moiety         'C19 H19 F N2 O2'
_chemical_formula_structural     'C19 H19 F N2 O2'
_chemical_formula_sum            'C19 H19 F N2 O2'
_chemical_formula_weight         326.36
_chemical_melting_point          420
_chemical_name_systematic
;
1-(3,5-Dimethoxyphenyl)-2-(4-fluorophenyl)-4,5-dimethyl-1<i>H</i>-imidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.96540(10)
_cell_length_b                   17.8520(3)
_cell_length_c                   13.7121(3)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.3882
_cell_measurement_theta_min      4.9506
_cell_volume                     1689.14(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (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 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7744
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.60
_diffrn_reflns_theta_min         4.95
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0917P)^2^+0.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                2723
_reflns_number_total             3533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233493
_cod_database_fobs_code          2233493