(α<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>,11<i>S</i>)-Methyl α-acetoxy-4-(3-furanyl)-10-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>-cycloocta[<i>f</i>][2]benzopyran-8-acetate (6-<i>O</i>-acetylswietenolide) from the seeds of <i>Swietenia macrophylla</i>
Goh, Bey Hing; Abdul Kadir, Habsah; Abdul Malek, Sri Nurestri; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2802–o2803; doi:10.1107/S1600536810039942

data_2227254
_publ_section_title
;
 (\a<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>,11<i>S</i>)-Methyl
 \a-acetoxy-4-(3-furanyl)-10-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>-cycloocta[<i>f</i>][2]benzopyran-8-acetate
 (6-<i>O</i>-acetylswietenolide) from the seeds of <i>Swietenia
 macrophylla</i>
;
_journal_coeditor_code           BT5372
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2802
_journal_page_last               o2803
_journal_paper_doi               10.1107/S1600536810039942
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H36 O9'
_chemical_formula_moiety         'C29 H36 O9'
_chemical_formula_sum            'C29 H36 O9'
_chemical_formula_weight         528.58
_chemical_name_common
;
6-<i>O</i>-acetylswietenolide
;
_chemical_name_systematic
;
(\a<i>R</i>,4<i>R</i>,4a<i>R</i>,6a<i>S</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>,
11<i>S</i>)-Methyl
\a-acetoxy-4-(3-furanyl)-10-hydroxy-4a,7,9,9-tetramethyl-2,13-dioxo-
1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>-
cycloocta[<i>f</i>][2]benzopyran-8-acetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 112.9850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5648(9)
_cell_length_b                   8.4355(6)
_cell_length_c                   14.5082(11)
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.9
_cell_volume                     1302.98(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12419
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.1429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2952
_reflns_number_total             3178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5372.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227254
_cod_database_fobs_code          2227254