<i>N</i>-Benzyl-2-chloroquinazolin-4-amine
Mohamed, Tarek; Assoud, Abdeljalil; Rao, Praveen P. N.; Acta Crystallographica Section E 70 (2014) o554–; doi:10.1107/S1600536814006746

data_2239340
_publ_section_title
;
 <i>N</i>-Benzyl-2-chloroquinazolin-4-amine
;
_journal_coeditor_code           LH5690
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o554
_journal_paper_doi               10.1107/S1600536814006746
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H12 Cl N3'
_chemical_formula_moiety         'C15 H12 Cl N3'
_chemical_formula_sum            'C15 H12 Cl N3'
_chemical_formula_weight         269.73
_chemical_name_systematic
;
<i>N</i>-Benzyl-2-chloroquinazolin-4-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                113.9680(10)
_cell_angle_beta                 105.3770(10)
_cell_angle_gamma                100.2130(10)
_cell_formula_units_Z            4
_cell_length_a                   9.40180(10)
_cell_length_b                   13.01080(10)
_cell_length_c                   13.30350(10)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1356.70(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22349
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.374
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  15
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.488
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.4615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                5274
_reflns_number_total             6531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5690sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1356.69(2)
_cod_database_code               2239340
_cod_database_fobs_code          2239340
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              29046
_shelx_res_checksum              39516
_shelxl_version_number           .2013