10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
Fun, Hoong-Kun; Ooi, Chin Wei; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S.; Acta Crystallographica Section E 68 (2012) o2367–o2368; doi:10.1107/S160053681203005X

data_2235836
_publ_section_title
;
 10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
;
_journal_coeditor_code           HB6880
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2367
_journal_page_last               o2368
_journal_paper_doi               10.1107/S160053681203005X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H22 O5'
_chemical_formula_moiety         'C20 H22 O5'
_chemical_formula_sum            'C20 H22 O5'
_chemical_formula_weight         342.38
_chemical_name_systematic
;
10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro-
1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7611(9)
_cell_length_b                   18.0089(11)
_cell_length_c                   11.6451(7)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      34.75
_cell_measurement_theta_min      2.58
_cell_volume                     3305.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97212
_diffrn_reflns_theta_full        34.84
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         7190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.8159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                6068
_reflns_number_total             7190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6880.cif
_cod_data_source_block           I
_cod_database_code               2235836
_cod_database_fobs_code          2235836