1α,6,11β,15β-Tetraacetoxy-6,7-seco-7,20-olide-<i>ent</i>-kaur-16-ene
He, Zhi-An; Ma, Xing-Ke; Zhang, Ji-Xia; Bai, Su-Ping; Acta Crystallographica Section E 62 (2006) o5223–o5224; doi:10.1107/S1600536806042875

data_2210961
_publ_section_title
;
 1\a,6,11\b,15\b-Tetraacetoxy-6,7-seco-7,20-olide-<i>ent</i>-kaur-16-ene
;
_journal_coeditor_code           DN2067
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5223
_journal_page_last               o5224
_journal_paper_doi               10.1107/S1600536806042875
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H38 O10'
_chemical_formula_moiety         'C28 H38 O10'
_chemical_formula_sum            'C28 H38 O10'
_chemical_formula_weight         534.58
_chemical_melting_point          487
_chemical_name_systematic
;
1\a,6,11\b,15\b-Tetraacetoxy-6,7-seco-7,20-olide-ent-kaur-16-ene
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.144(2)
_cell_length_b                   14.352(2)
_cell_length_c                   17.151(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.68
_cell_measurement_theta_min      2.17
_cell_volume                     2743.1(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997b)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3648
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        2.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0378
_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^)+(0.038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1716
_reflns_number_total             3363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        2743.2(7)
_cod_database_code               2210961
_cod_database_fobs_code          2210961