2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine
Pérez-Fehrmann, Marcia; Kesternich, Victor; Verdugo, Felipe; Christen, Philippe; Besnard, Céline; Acta Crystallographica Section E 68 (2012) o2249–; doi:10.1107/S1600536812028115

data_2235633
_publ_section_title
;
 2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine
;
_journal_coeditor_code           SU2454
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2249
_journal_paper_doi               10.1107/S1600536812028115
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H18 Br N5'
_chemical_formula_moiety         'C20 H18 Br N5'
_chemical_formula_sum            'C20 H18 Br N5'
_chemical_formula_weight         408.30
_chemical_melting_point_gt       438
_chemical_melting_point_lt       440
_chemical_name_common
;
2-(4-Bromophenyl)-<i>N</i>-[3-(1<i>H</i>-imidazol-1-yl)propyl]quinazolin-4-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.682(5)
_cell_angle_beta                 101.432(6)
_cell_angle_gamma                97.211(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8557(7)
_cell_length_b                   9.5113(6)
_cell_length_c                   11.3730(7)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      72.6022
_cell_measurement_theta_min      4.0431
_cell_volume                     912.96(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(10)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6845
_diffrn_reflns_theta_full        73.42
_diffrn_reflns_theta_max         73.42
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1707P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                6259
_reflns_number_total             6845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2454.cif
_cod_data_source_block           I
_cod_database_code               2235633
_cod_database_fobs_code          2235633