7,9-Dichloro-6<i>H</i>,12<i>H</i>-indolo[2,1-<i>b</i>]quinazoline-6,12-dione
Grundt, Peter; Douglas, Kelsi A.; Krivogorsky, Bogdana; Nemykin, Victor N.; Acta Crystallographica Section E 66 (2010) o1474–o1475; doi:10.1107/S1600536810018969

data_2226204
_publ_section_title
;
 7,9-Dichloro-6<i>H</i>,12<i>H</i>-indolo[2,1-<i>b</i>]quinazoline-6,12-dione
;
_journal_coeditor_code           JJ2032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1474
_journal_page_last               o1475
_journal_paper_doi               10.1107/S1600536810018969
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H6 Cl2 N2 O2'
_chemical_formula_moiety         'C15 H6 Cl2 N2 O2'
_chemical_formula_sum            'C15 H6 Cl2 N2 O2'
_chemical_formula_weight         317.13
_chemical_melting_point          200
_chemical_name_systematic
;
7,9-Dichloro-6<i>H</i>,12<i>H</i>-indolo[2,1-<i>b</i>]quinazoline-6,12-dione
;
_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
_cell_angle_alpha                94.908(7)
_cell_angle_beta                 96.709(7)
_cell_angle_gamma                107.395(8)
_cell_formula_units_Z            4
_cell_length_a                   7.0179(2)
_cell_length_b                   10.7276(3)
_cell_length_c                   17.2338(12)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    28356
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.08
_cell_volume                     1219.66(12)
_computing_cell_refinement       '<i>HKL-2000</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku Americas, 2009)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku Americas, 2009)'
_computing_molecular_graphics    '<i>CAMERON</i> (Watkin <i>et al.</i>, 1996)'
_computing_publication_material
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    '<i>SHELXS86</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-II imaging plate'
_diffrn_measurement_method       '\w  scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube (Mo)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31502
_diffrn_reflns_theta_full        27.486
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.077
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  4
_diffrn_standards_number         31502
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       43(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.0012219
_refine_ls_shift/su_mean         0.9049609
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.02P)^2^ + 2.09P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0815
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                4830
_reflns_number_total             5585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2226204
_cod_database_fobs_code          2226204