4,5-Dimethyl-2-phenyl-1-(<i>p</i>-tolyl)-1<i>H</i>-imidazole
Gayathri, P.; Thiruvalluvar, A.; Srinivasan, N.; Jayabharathi, J.; Butcher, R. J.; Acta Crystallographica Section E 66 (2010) o2826–; doi:10.1107/S1600536810040535

data_2227944
_publ_section_title
;
 4,5-Dimethyl-2-phenyl-1-(<i>p</i>-tolyl)-1<i>H</i>-imidazole
;
_journal_coeditor_code           RK2234
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2826
_journal_paper_doi               10.1107/S1600536810040535
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H18 N2'
_chemical_formula_moiety         'C18 H18 N2'
_chemical_formula_structural     'C18 H18 N2'
_chemical_formula_sum            'C18 H18 N2'
_chemical_formula_weight         262.34
_chemical_melting_point          388
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
4,5-Dimethyl-2-phenyl-1-(<i>p</i>-tolyl)-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                 96.604(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6971(3)
_cell_length_b                   7.5458(2)
_cell_length_c                   19.8407(7)
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.0495
_cell_measurement_theta_min      4.5866
_cell_volume                     1442.16(8)
_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    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2002</i> (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5113
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         6.28
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60609
_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    1.208
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0624P)^2^+0.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2529
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2234.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227944
_cod_database_fobs_code          2227944