(2α,3α,5α,20<i>S</i>,22<i>S</i>)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one monohydrate
Pan, Yuan-Jiang; Zhou, Hui; Shi, Hao; Lv, Shu-Ming; Jin, Zhi-Min; Acta Crystallographica Section E 57 (2001) o849–o851; doi:10.1107/S1600536801013162

data_2200433
_publ_section_title
;(2\a,3\a,5\a,20<i>S</i>,22<i>S</i>)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o849
_journal_page_last               o851
_journal_paper_doi               10.1107/S1600536801013162
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C27 H44 O8, H2 O'
_chemical_formula_moiety         'C27 H44 O8, H2 O'
_chemical_formula_sum            'C27 H46 O9'
_chemical_formula_weight         514.64
_chemical_melting_point          504
_chemical_name_systematic
;
(2\a,3\a,5\a,20S,22S)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one
monohydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1530(10)
_cell_length_b                   10.290(2)
_cell_length_c                   37.220(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      2.90
_cell_volume                     2739.6(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(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     .71073
_diffrn_reflns_av_R_equivalents  .0192
_diffrn_reflns_av_sigmaI/netI    .1066
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3426
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        3.50
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .24
_refine_diff_density_max         .168
_refine_diff_density_min         -.165
_refine_ls_extinction_coef       .0046(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .801
_refine_ls_R_factor_all          .0993
_refine_ls_R_factor_gt           .0407
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0182P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0643
_reflns_number_gt                1635
_reflns_number_total             3185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6101.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2200433
_cod_database_fobs_code          2200433