1-{6-Chloro-2-[(2-chloro-3-quinolyl)methoxy]-4-phenyl-3-quinolyl}ethan-1-one
Khan, F. Nawaz; Roopan, S. Mohana; Kumar, Rajesh; Hathwar, Venkatesha R.; Akkurt, Mehmet; Acta Crystallographica Section E 66 (2010) o1607–o1608; doi:10.1107/S1600536810021203

data_2226428
_publ_section_title
;
 1-{6-Chloro-2-[(2-chloro-3-quinolyl)methoxy]-4-phenyl-3-quinolyl}ethan-1-one
;
_journal_coeditor_code           FB2195
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1607
_journal_page_last               o1608
_journal_paper_doi               10.1107/S1600536810021203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H18 Cl2 N2 O2'
_chemical_formula_moiety         'C27 H18 Cl2 N2 O2'
_chemical_formula_sum            'C27 H18 Cl2 N2 O2'
_chemical_formula_weight         473.33
_chemical_name_systematic
;
1-{6-Chloro-2-[(2-chloro-3-quinolyl)methoxy]-4-phenyl-3-quinolyl}ethan-1-one
;
_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                100.615(3)
_cell_angle_beta                 103.570(3)
_cell_angle_gamma                111.894(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2694(3)
_cell_length_b                   10.8862(4)
_cell_length_c                   13.0490(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                     1132.51(9)
_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 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24246
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.348
_refine_ls_extinction_coef       0.0099(17)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0549P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3250
_reflns_number_total             4918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2195.cif
_cod_data_source_block           I
_cod_database_code               2226428
_cod_database_fobs_code          2226428