(4α,4aβ,9aβ)-4a-Acetoxy-4-methoxy-3,4,4a,9a-tetrahydro-1<i>H</i>-anthracene-2,9,10-trione
Patrick, Vincent A.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section E 59 (2003) o1634–o1635; doi:10.1107/S1600536803021688

data_2203002
_publ_section_title
(4\a,4a\b,9a\b)-4a-Acetoxy-4-methoxy-3,4,4a,9a-tetrahydro-1<i>H</i>-anthracene-2,9,10-trione
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1634
_journal_page_last               o1635
_journal_paper_doi               10.1107/S1600536803021688
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H16 O6'
_chemical_formula_moiety         'C17 H16 O6'
_chemical_formula_sum            'C17 H16 O6'
_chemical_formula_weight         316.31
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.40(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.645(5)
_cell_length_b                   8.293(4)
_cell_length_c                   14.112(5)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.4
_cell_measurement_theta_min      9.9
_cell_volume                     1546.7(11)
_computing_cell_refinement       'Syntex Software'
_computing_data_collection       'Syntex Software (Syntex, 1973)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'Xtal3.5 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2035
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .104
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .20
_refine_diff_density_max         .247
_refine_diff_density_min         -.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     w = 1/(\s^2^(F) +  0.0005F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                1878
_reflns_number_total             2035
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            ww6125.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203002
_cod_database_fobs_code          2203002