(20<i>S</i>)-3β-Hydroxyholosta-7,9-diene
Ilyin, Sergey G.; Antonov, Alexander S.; Stonik, Valentine A.; Antipin, Michael Yu.; Elyakov, Georgy B.; Acta Crystallographica Section C 54 (1998) 1156–1158; doi:10.1107/S0108270198001966

data_2007494
_publ_section_title
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 (20<i>S</i>)-3\b-Hydroxyholosta-7,9-diene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1158
_journal_paper_doi               10.1107/S0108270198001966
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C30 H46 O3, 0.33C3 H6 O, 0.33H2 O'
_chemical_formula_moiety         '(C30 H46 O3)3, C3 H6 O, H2 O'
_chemical_formula_sum            'C31 H48.67 O3.67'
_chemical_formula_weight         480.113
_chemical_melting_point          .498E-305
_chemical_name_common            Seychellogenin
_chemical_name_systematic
;
3\b-Hydroxy-20(S)-Holost-7,9-dien
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.05(9)
_cell_angle_beta                 86.38(10)
_cell_angle_gamma                84.50(9)
_cell_formula_units_Z            3
_cell_length_a                   6.235(9)
_cell_length_b                   13.137(10)
_cell_length_c                   25.73(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      8
_cell_volume                     2093(4)
_computing_cell_refinement       'P21 Diffractometer Program (Syntex, 1975)'
_computing_data_collection       'P21 Diffractometer Program (Syntex, 1975)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P21 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4501
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1427
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.375
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with
the known chirality at C10 and C13 arising from its
precursor lanosterine
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.829
_refine_ls_goodness_of_fit_obs   2.484
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.829
_refine_ls_restrained_S_obs      2.484
_refine_ls_R_factor_all          0.1888
_refine_ls_R_factor_obs          .0843
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1256
_refine_ls_wR_factor_obs         .1208
_reflns_number_observed          2457
_reflns_number_total             4501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av1012.cif
_cod_data_source_block           av1012
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2093.05(4.41)
_cod_database_code               2007494