11-Hydroxy-3,3-dimethyl-7,12-dioxo-3,4,6,6a,7,12,12a,12b-octahydrobenz[<i>a</i>]anthracen-1-yl acetate
Rozek, Tomas; Bowie, John H.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) o431–o432; doi:10.1107/S0108270103013374

data_2013530
_publ_section_title
;11-Hydroxy-3,3-dimethyl-7,12-dioxo-3,4,6,6a,7,12,12a,12b-octahydrobenz[<i>a</i>]anthracen-1-yl
 acetate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o431
_journal_page_last               o432
_journal_paper_doi               10.1107/S0108270103013374
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H22 O5'
_chemical_formula_moiety         'C22 H22 O5'
_chemical_formula_sum            'C22 H22 O5'
_chemical_formula_weight         366.41
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.792(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.774(2)
_cell_length_b                   11.233(2)
_cell_length_c                   24.595(4)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.4
_cell_volume                     3750.0(11)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
   Xtal3.5 (Hall, King, and Stewart, 1995)
;
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max .96
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_av_sigmaI/netI    .056
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21857
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       fragment
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .17
_refine_diff_density_max         .338
_refine_diff_density_min         -.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     661
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
  w=1/(\s^2^(F)) + .0005F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_ref         .046
_reflns_number_gt                4288
_reflns_number_total             4771
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            ta1412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     c_-2yc
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2013530