1-{6-Chloro-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]-4-phenylquinolin-3-yl}ethanone
Khan, F. Nawaz; Hathwar, Venkatesha R.; Kumar, Rajesh; Kushwaha, Atul Kumar; Akkurt, Mehmet; Acta Crystallographica Section E 66 (2010) o1693–o1694; doi:10.1107/S1600536810022701

data_2226546
_publ_section_title
;
 1-{6-Chloro-2-[(2-chloro-6-methylquinolin-3-yl)methoxy]-4-phenylquinolin-3-yl}ethanone
;
_journal_coeditor_code           IS2563
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1693
_journal_page_last               o1694
_journal_paper_doi               10.1107/S1600536810022701
_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-6-methylquinolin-3-yl)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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.555(4)
_cell_angle_beta                 80.183(3)
_cell_angle_gamma                77.273(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0552(2)
_cell_length_b                   12.4499(5)
_cell_length_c                   13.3718(5)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      1.89
_cell_volume                     1203.41(8)
_computing_cell_refinement
'<i>CrysAlis Pro CCD</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999), PARST (Nardelli, 1983) 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23521
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis Pro RED</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3013
_reflns_number_total             4468
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2563.cif
_cod_data_source_block           I
_cod_original_cell_volume        1203.40(8)
_cod_database_code               2226546
_cod_database_fobs_code          2226546