6β-Acetoxy-1α,7β,11β,15β-tetrahydroxy-7α,20-epoxy-<i>ent</i>-kaur-16-ene
Yan, Fu-Lin; Li, Peng; Di, Xue-Mei; Feng, Chuang; Hou, Rui-Jie; Acta Crystallographica Section E 66 (2010) o295–; doi:10.1107/S1600536810000231

data_2224998
_publ_section_title
6\b-Acetoxy-1\a,7\b,11\b,15\b-tetrahydroxy-7\a,20-epoxy-<i>ent</i>-kaur-16-ene
_journal_coeditor_code           HG2621
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o295
_journal_paper_doi               10.1107/S1600536810000231
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H32 O7'
_chemical_formula_moiety         'C22 H32 O7'
_chemical_formula_sum            'C22 H32 O7'
_chemical_formula_weight         408.21
_chemical_melting_point_gt       489
_chemical_melting_point_lt       491
_chemical_name_systematic
6\b-Acetoxy-1\a,7\b,11\b,15\b-tetrahydroxy-7\a,20-epoxy-<i>ent</i>-kaur-16-ene
_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                 90.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.759(3)
_cell_length_b                   6.6712(17)
_cell_length_c                   14.927(4)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.34
_cell_volume                     971.8(5)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC10 Saturn724+'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7880
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0336P)^2^+0.1630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2262
_reflns_number_total             2412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2621.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        971.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224998
_cod_database_fobs_code          2224998