1-{6-Chloro-2-[(2-chloro-8-methyl-3-quinolyl)methoxy]-4-phenylquinolin-3-yl}ethanone
Khan, F. Nawaz; Hathwar, Venkatesha R.; Kumar, Rajesh; Kumar, A. Sudheer; Akkurt, Mehmet; Acta Crystallographica Section E 66 (2010) o1930–; doi:10.1107/S160053681002595X

data_2227010
_publ_section_title
;
 1-{6-Chloro-2-[(2-chloro-8-methyl-3-quinolyl)methoxy]-4-phenylquinolin-3-yl}ethanone
;
_journal_coeditor_code           LX2158
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1930
_journal_paper_doi               10.1107/S160053681002595X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H20 Cl2 N2 O2'
_chemical_formula_moiety         'C28 H20 Cl2 N2 O2'
_chemical_formula_sum            'C28 H20 Cl2 N2 O2'
_chemical_formula_weight         487.36
_chemical_name_systematic
;
1-{6-Chloro-2-[(2-chloro-8-methyl-3-quinolyl)methoxy]-4-phenylquinolin-
3-yl}ethanone
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.730(3)
_cell_angle_beta                 68.127(4)
_cell_angle_gamma                71.105(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7396(4)
_cell_length_b                   10.5520(3)
_cell_length_c                   13.0108(4)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      1.89
_cell_volume                     1166.61(8)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur Eos (Nova) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22437
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2707
_reflns_number_total             4323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        1166.62(8)
_cod_database_code               2227010
_cod_database_fobs_code          2227010