3-(2-Aminoethyl)-2-(4-chloroanilino)quinazolin-4(3<i>H</i>)-one methanol 0.75-solvate
Yang, Xu-Hong; Chen, Xiao-Bao; Zhou, Si-Xuan; Acta Crystallographica Section E 65 (2009) o185–o186; doi:10.1107/S160053680804049X

data_2220553
_publ_section_title
;
 3-(2-Aminoethyl)-2-(4-chloroanilino)quinazolin-4(3<i>H</i>)-one
 methanol 0.75-solvate
;
_journal_coeditor_code           IS2361
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o185
_journal_page_last               o186
_journal_paper_doi               10.1107/S160053680804049X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H15 Cl N4 O , 0.75C H4 O'
_chemical_formula_moiety         'C16 H15 Cl N4 O , 0.75C H4 O'
_chemical_formula_sum            'C16.75 H18 Cl N4 O1.75'
_chemical_formula_weight         338.8052
_chemical_name_systematic
;
3-(2-Aminoethyl)-2-(4-chloroanilino)quinazolin-4(3<i>H</i>)-one methanol
0.75-solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.380(3)
_cell_length_b                   12.048(2)
_cell_length_c                   21.105(4)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.20
_cell_volume                     3294.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18726
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0651P)^2^+0.4596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                4529
_reflns_number_total             6451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2361.cif
_cod_data_source_block           I
_cod_original_cell_volume        3293.8(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16.75 H18 Cl1 N4 O1.75'
_cod_database_code               2220553
_cod_database_fobs_code          2220553