Alisol F 24-acetate: (24<i>R</i>)-24-acetoxy-11<i>{β</i>},25-dihydroxy-16<i>{β</i>},23<i>{β</i>}-epoxyprotost-13(17)-en-3-one
Wang, Xiao-Bing; Kong, Ling-Yi; Acta Crystallographica Section E 63 (2007) o4110–; doi:10.1107/S1600536807045126

data_2215567
_publ_section_title
;Alisol F 24-acetate:
 (24<i>R</i>)-24-acetoxy-11<i>{\b</i>},25-dihydroxy-16<i>{\b</i>},23<i>{\b</i>}-epoxyprotost-13(17)-en-3-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4110
_journal_paper_doi               10.1107/S1600536807045126
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H50 O6'
_chemical_formula_moiety         'C32 H50 O6'
_chemical_formula_sum            'C32 H50 O6'
_chemical_formula_weight         530.72
_chemical_name_systematic
;
(24<i>R</i>)-24-acetoxy-11<i>\b</i>,
25-dihydroxy-16<i>\b</i>,23<i>\b</i>-epoxyprotost-13(17)-en-3-one
;
_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                 100.475(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.525(4)
_cell_length_b                   15.885(10)
_cell_length_c                   14.401(9)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.915
_cell_measurement_theta_min      2.515
_cell_volume                     1467.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0892
_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^)+(0.1619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                1811
_reflns_number_total             2697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2209.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_sg_symbol_H-M      'P 21'
_cod_database_code               2215567
_cod_database_fobs_code          2215567