7-Deacetylgedunin
Ravangpai, Warin; Theerawattananond, Thapong; Pengpreecha, Somjai; Muangsin, Nongnuj; Pudhom, Khanitha; Acta Crystallographica Section E 67 (2011) o158–o159; doi:10.1107/S1600536810052037

data_2228689
_publ_section_title
;
 7-Deacetylgedunin
;
_journal_coeditor_code           CV5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o158
_journal_page_last               o159
_journal_paper_doi               10.1107/S1600536810052037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H32 O6'
_chemical_formula_moiety         'C26 H32 O6'
_chemical_formula_sum            'C26 H32 O6'
_chemical_formula_weight         440.52
_chemical_name_systematic
;
(1<i>S</i>,3a<i>S</i>,4a<i>R</i>,4b<i>S</i>,5<i>R</i>,6a<i>R</i>,10a<i>R</i>,
10b<i>R</i>,12a<i>S</i>)-1-(furan-3-yl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl-
4b,5,6,6a,7,10a,10b,11,12,12a-decahydronaphtho[2,1-<i>f</i>]oxireno[2,3-
<i>d</i>]isochromene-3,8(1<i>H</i>,3a<i>H</i>)-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.3642(4)
_cell_length_b                   12.8445(5)
_cell_length_c                   43.5584(15)
_cell_measurement_temperature    296(2)
_cell_volume                     6917.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38709
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.399
_refine_ls_extinction_coef       0.0120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+0.6215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                6530
_reflns_number_total             9382
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5013.cif
_cod_data_source_block           I
_cod_database_code               2228689
_cod_database_fobs_code          2228689