(±)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydroanthraquinone
Bolaños-García, V. M.; Jaramillo-Flores, M. E.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 51 (1995) 1641–1643; doi:10.1107/S0108270195001107

data_2003777
_publ_section_title
;
 (+-)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydroanthraquinone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1641
_journal_page_last               1643
_journal_paper_doi               10.1107/S0108270195001107
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
moved to publ/section/exptl/prep
;
_chemical_formula_structural     'C16 H14 O5'
_chemical_formula_sum            'C16 H14 O5'
_chemical_formula_weight         286.27
_chemical_name_systematic
;
(+)-1-Acetoxy-8-hydroxy-1,4,4a,9a-tetrahydro-anthraquinone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.383(4)
_cell_length_b                   9.579(2)
_cell_length_c                   20.122(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     2772.3(12)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        'XSCANS (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1845
_diffrn_reflns_theta_max         56.73
_diffrn_reflns_theta_min         4.39
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'All H atoms were refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0810P)^2^ + 1.5334P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1427
_refine_ls_wR_factor_obs         0.1344
_reflns_number_observed          1599
_reflns_number_total             1844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1057.cif
_cod_data_source_block           I
_cod_database_code               2003777