Revision of the structure of podocarpaside <i>E</i>, from <i>Actaea podocarpa</i>
Ali, Zulfiqar; Khan, Ikhlas A.; Fronczek, Frank R.; Acta Crystallographica Section E 63 (2007) o2101–o2103; doi:10.1107/S1600536807014018

data_2213311
_publ_section_title
;
 Revision of the structure of podocarpaside <i>E</i>, from <i>Actaea
 podocarpa</i>
;
_journal_coeditor_code           FL2114
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2101
_journal_page_last               o2103
_journal_paper_doi               10.1107/S1600536807014018
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C35 H52 O11 , H2 O'
_chemical_formula_moiety         'C35 H52 O11 , H2 O'
_chemical_formula_sum            'C35 H54 O12'
_chemical_formula_weight         666.78
_chemical_name_common            'podocarpaside E'
_chemical_name_systematic
;
3\b,15\a,25-Trihydroxy-6\a,19\a-epidioxy-
16,23-dione-9,10-seco-9,19-cyclolanost-5(10),9(11)-diene
3-O-\a-<i>L</i>-arabinopyranoside
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6672(15)
_cell_length_b                   15.324(3)
_cell_length_c                   29.260(6)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     3437.8(12)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w scans with \k offsets'
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11976
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                2917
_reflns_number_total             3870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2114.cif
_cod_data_source_block           I
_cod_database_code               2213311
_cod_database_fobs_code          2213311