2-Benzoylspiro[1<i>H</i>-isoindole-1,3'-isochromene]-1',3,4'(2<i>H</i>,3'<i>H</i>)-trione
McSweeney, Nigel; Pratt, Albert C.; Creaven, Bernadette S.; Long, Conor; Howie, R. Alan; Acta Crystallographica Section E 60 (2004) o2025–o2028; doi:10.1107/S1600536804025279

data_2204537
_publ_section_title
2-Benzoylspiro[1<i>H</i>-isoindole-1,3'-isochromene]-1',3,4'(2<i>H</i>,3'<i>H</i>)-trione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2025
_journal_page_last               o2028
_journal_paper_doi               10.1107/S1600536804025279
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C23 H13 N O5'
_chemical_formula_moiety         'C23 H13 N O5'
_chemical_formula_sum            'C23 H13 N O5'
_chemical_formula_weight         383.34
_chemical_melting_point          .493E-305
_chemical_name_systematic
;
2-Benzoylspiro[1H-isoindole-1,3'-isochromene]-1',3,4'(2H,3'H)-trione
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.76(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.040(7)
_cell_length_b                   11.782(7)
_cell_length_c                   14.363(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      9.5
_cell_volume                     1798(2)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection       'Nicolet P3 Software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'Nicolet P3 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2450
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.0873
_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^)+(0.0526P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                1181
_reflns_number_total             2450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6287.cif
_cod_data_source_block           I
_cod_original_cell_volume        1798.0(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204537
_cod_database_fobs_code          2204537