3-[(2-Chloro-6-methylquinolin-3-yl)methyl]quinazolin-4(3<i>H</i>)-one
Roopan, S. Mohana; Khan, F. Nawaz; Kone, Sriramakrishnaswamy; Hathwar, Venkatesha R.; Akkurt, Mehmet; Acta Crystallographica Section E 66 (2010) o1545–; doi:10.1107/S1600536810020830

data_2226446
_publ_section_title
;
 3-[(2-Chloro-6-methylquinolin-3-yl)methyl]quinazolin-4(3<i>H</i>)-one
;
_journal_coeditor_code           GK2276
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1545
_journal_paper_doi               10.1107/S1600536810020830
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H14 Cl N3 O'
_chemical_formula_moiety         'C19 H14 Cl N3 O'
_chemical_formula_sum            'C19 H14 Cl N3 O'
_chemical_formula_weight         335.78
_chemical_name_systematic
;
3-[(2-Chloro-6-methylquinolin-3-yl)methyl]quinazolin-4(3<i>H</i>)-one
;
_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                 102.1500(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.86728(14)
_cell_length_b                   14.7098(3)
_cell_length_c                   13.7055(3)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      1.98
_cell_volume                     1550.56(5)
_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    'ORTEP-3 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E CCD'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15755
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.194
_refine_ls_extinction_coef       0.0123(15)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0511P)^2^+0.0739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2417
_reflns_number_total             3048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2276.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226446
_cod_database_fobs_code          2226446