2-Amino-4'-bromo-2',5-dioxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-4-spiro-3'(2'<i>H</i>)-1'<i>H</i>-indole-3-carbonitrile <i>N</i>,<i>N</i>-dimethylformamide solvate
Zhu, Song-Lei; Acta Crystallographica Section E 64 (2008) o1162–; doi:10.1107/S1600536808015626

data_2218441
_publ_section_title
;2-Amino-4'-bromo-2',5-dioxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-4-spiro-3'(2'<i>H</i>)-1'<i>H</i>-indole-3-carbonitrile
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           HK2467
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1162
_journal_paper_doi               10.1107/S1600536808015626
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H10 Br N3 O4, C3 H7 N O'
_chemical_formula_moiety         'C20 H10 Br N3 O4, C3 H7 N O'
_chemical_formula_sum            'C23 H17 Br N4 O5'
_chemical_formula_weight         509.32
_chemical_melting_point_gt       573
_chemical_name_systematic
;
2-Amino-4'-bromo-2',5-dioxo-4H,5H-pyrano[3,2-c]chromene-4-spiro-3'(2'H)-
1'H-indole-3-carbonitrile <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.340(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.004(3)
_cell_length_b                   9.0452(15)
_cell_length_c                   14.415(3)
_cell_measurement_reflns_used    7931
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     2104.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19919
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+2.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                3597
_reflns_number_total             3847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2 y b c'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218441
_cod_database_fobs_code          2218441