2,3,5',6,6',7-Hexamethoxy-3'<i>H</i>,10<i>H</i>-spiro[anthracene-9,1'-isobenzofuran]-3',10-dione
Marlon R. Lutz Jr; Matthias Zeller; Daniel P. Becker; Acta Crystallographica Section E 63 (2007) o4390–o4391; doi:10.1107/S1600536807051136

data_2216128
_publ_section_title
2,3,5',6,6',7-Hexamethoxy-3'<i>H</i>,10<i>H</i>-spiro[anthracene-9,1'-isobenzofuran]-3',10-dione
_journal_coeditor_code           SJ2373
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4390
_journal_page_last               o4391
_journal_paper_doi               10.1107/S1600536807051136
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H24 O9'
_chemical_formula_moiety         'C27 H24 O9'
_chemical_formula_sum            'C27 H24 O9'
_chemical_formula_weight         492.46
_chemical_name_systematic
;
2,3,5',6,6',7-Hexamethoxy-3'H,10H-spiro[anthracene-9,1'-isobenzofuran]-
3',10-dione
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1371(7)
_cell_length_b                   13.3281(7)
_cell_length_c                   16.6587(9)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.80
_cell_volume                     2788.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28518
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1077P)^2^+0.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                5390
_reflns_number_total             6913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2373.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2216128
_cod_database_fobs_code          2216128