Crystal structure of 5-(5,6-dihydrobenzo[4,5]imidazo[1,2-<i>c</i>]quinazolin-6-yl)-2-methoxyphenol
Adam, Farook; Arafath, Md. Azharul; Rosenani, A. Haque; Razali, Mohd. R.; Acta Crystallographica Section E 71 (2015) o971–o972; doi:10.1107/S2056989015021180

data_2241337
_publ_section_title
;
 Crystal structure of
 5-(5,6-dihydrobenzo[4,5]imidazo[1,2-<i>c</i>]quinazolin-6-yl)-2-methoxyphenol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o971
_journal_page_last               o972
_journal_paper_doi               10.1107/S2056989015021180
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H17 N3 O2'
_chemical_formula_moiety         'C21 H17 N3 O2'
_chemical_formula_sum            'C21 H17 N3 O2'
_chemical_formula_weight         343.38
_chemical_melting_point_lt       560
_chemical_name_systematic
;
5-(5,6-Dihydrobenzo[4,5]imidazo[1,2-<i>c</i>]quinazolin-6-yl)-2-methoxyphenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.2958(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7359(7)
_cell_length_b                   10.0822(7)
_cell_length_c                   17.4624(13)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      3.08
_cell_volume                     1709.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19177
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     752
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0534P)^2^+0.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3575
_reflns_number_total             4987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5173sup1.cif
_cod_data_source_block           I
_cod_database_code               2241337
_cod_database_fobs_code          2241337
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              58547
_shelx_res_checksum              40340
_shelxl_version_number           .2013