2-(7,8-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>]quinoxalin-2-yl)phenol methanol disolvate
Fun, Hoong-Kun; Kia, Reza; Raithby, Paul R.; Acta Crystallographica Section E 64 (2008) o1741–o1742; doi:10.1107/S1600536808025269

data_2219220
_publ_section_title
;
 2-(7,8-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>]quinoxalin-2-yl)phenol
 methanol disolvate
;
_journal_coeditor_code           AT2610
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1741
_journal_page_last               o1742
_journal_paper_doi               10.1107/S1600536808025269
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H18 N4 O1, 2C1 H4 O1'
_chemical_formula_moiety         'C27 H18 N4 O1, 2(C1 H4 O1)'
_chemical_formula_sum            'C29 H26 N4 O3'
_chemical_formula_weight         478.54
_chemical_name_systematic
;
2-(7,8-Diphenyl-1<i>H</i>-imidazo[4,5-<i>f</i>]quinoxalin-2-yl)phenol
methanol disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.3250(10)
_cell_angle_beta                 107.4650(10)
_cell_angle_gamma                95.1470(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5120(3)
_cell_length_b                   11.4574(2)
_cell_length_c                   11.9983(2)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    100.00(10)
_cell_volume                     1192.81(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23412
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.481
_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     335
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.4066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                5031
_reflns_number_total             7076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2610.cif
_cod_data_source_block           I
_cod_original_cell_volume        1192.81(4)
_cod_database_code               2219220
_cod_database_fobs_code          2219220