2-Bromobenzo[<i>c</i>]cinnoline 6-oxide
Hökelek, Tuncer; Kılıç, Emine; Dinçer, Sebla; Acta Crystallographica Section E 57 (2001) o645–o647; doi:10.1107/S1600536801010236

data_2200508
_publ_section_title
;
 2-Bromobenzo[<i>c</i>]cinnoline 6-oxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o645
_journal_page_last               o647
_journal_paper_doi               10.1107/S1600536801010236
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H7 Br N2 O'
_chemical_formula_moiety         'C12 H7 Br N2 O'
_chemical_formula_sum            'C12 H7 Br N2 O'
_chemical_formula_weight         275.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.446(3)
_cell_length_b                   3.9630(10)
_cell_length_c                   17.807(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1008.0(5)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.053
_exptl_absorpt_correction_T_max  .667
_exptl_absorpt_correction_T_min  .621
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    none
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             544
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .46
_refine_diff_density_min         -.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1764
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1 / [\s(F)^2^ + (0.02 F)^2^ + 1.0] '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .051
_reflns_number_gt                1764
_reflns_number_total             2031
_reflns_threshold_expression     F>0
_cod_data_source_file            ob6057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200508
_cod_database_fobs_code          2200508