2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1<i>H</i>-imidazole monohydrate
Srinivasan, Natesan; Rizwana Begum, Syed Rafee Ahamed; Hema, Ramu; Sridhar, Balasubramanian; Anitha, Azhagan Ganapathi; Acta Crystallographica Section E 69 (2013) o1599–o1600; doi:10.1107/S1600536813026354

data_2238794
_publ_section_title
;
 2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1<i>H</i>-imidazole
 monohydrate
;
_journal_coeditor_code           SU2650
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1599
_journal_page_last               o1600
_journal_paper_doi               10.1107/S1600536813026354
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H16 F2 N2, H2 O'
_chemical_formula_moiety         'C18 H16 F2 N2, H2 O'
_chemical_formula_sum            'C18 H18 F2 N2 O'
_chemical_formula_weight         316.34
_chemical_name_systematic
;
2-(2,4-Difluorophenyl)-4,5-dimethyl-1-(4-methylphenyl)-1<i>H</i>-imidazole
monohydrate
;
_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                75.087(2)
_cell_angle_beta                 89.990(2)
_cell_angle_gamma                86.012(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9424(9)
_cell_length_b                   14.5238(16)
_cell_length_c                   14.6561(16)
_cell_measurement_reflns_used    5735
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1629.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18763
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7545
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                5782
_reflns_number_total             7545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2650.cif
_cod_data_source_block           I
_cod_database_code               2238794