10-Methoxybenzo[<i>g</i>]imidazo[1,2-<i>a</i>][1,8]naphthyridine-4-carbonitrile
Tarasov, Andrii V.; Volovnenko, Tatyana A.; Lugan, Noël; Volovenko, Yulian M.; Acta Crystallographica Section E 65 (2009) o2524–o2525; doi:10.1107/S1600536809037544

data_2223368
_publ_section_title
10-Methoxybenzo[<i>g</i>]imidazo[1,2-<i>a</i>][1,8]naphthyridine-4-carbonitrile
_journal_coeditor_code           FJ2229
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2524
_journal_page_last               o2525
_journal_paper_doi               10.1107/S1600536809037544
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H10 N4 O'
_chemical_formula_moiety         'C16 H10 N4 O'
_chemical_formula_sum            'C16 H10 N4 O'
_chemical_formula_weight         274.28
_chemical_name_systematic
10-Methoxybenzo[<i>g</i>]imidazo[1,2-<i>a</i>][1,8]naphthyridine-4-carbonitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.710(2)
_cell_length_b                   11.970(2)
_cell_length_c                   13.340(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      34.90
_cell_measurement_theta_min      2.65
_cell_volume                     1228.8(5)
_computing_cell_refinement       'sAINT (Bruker (2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker (2007)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45253
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0616P)^2^+1.0259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                2507
_reflns_number_total             3532
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223368
_cod_database_fobs_code          2223368