2-(4-Chlorophenyl)-6-methyl-4-(3-methylphenyl)quinoline
Prabhuswamy, M.; Swaroop, T. R.; Madan Kumar, S.; Rangappa, K. S.; Lokanath, N. K.; Acta Crystallographica Section E 68 (2012) o3250–; doi:10.1107/S1600536812043954

data_2236801
_publ_section_title
;
 2-(4-Chlorophenyl)-6-methyl-4-(3-methylphenyl)quinoline
;
_journal_coeditor_code           ZS2238
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3250
_journal_paper_doi               10.1107/S1600536812043954
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H18 Cl N'
_chemical_formula_moiety         'C23 H18 Cl N'
_chemical_formula_sum            'C23 H18 Cl N'
_chemical_formula_weight         343.83
_chemical_melting_point_gt       371
_chemical_melting_point_lt       373
_chemical_name_systematic
;
2-(4-Chlorophenyl)-6-methyl-4-(3-methylphenyl)quinoline
;
_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                 92.581(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.982(3)
_cell_length_b                   17.921(6)
_cell_length_c                   12.478(4)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.0
_cell_volume                     1783.1(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16998
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          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^)+(0.0922P)^2^+0.5751P] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                2508
_reflns_number_total             3392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2238.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236801
_cod_database_fobs_code          2236801