(23<i>S</i>,25<i>R</i>)-3β,23-Dihydroxy-5-spirosten-3-yl acetate
Flores- Alamo, Marcos; Benitez-Montelongo, Montserrat; Moreno-Esparza, Rafael; Iglesias-Arteaga, Martin A.; Acta Crystallographica Section E 62 (2006) o2805–o2806; doi:10.1107/S1600536806020265

data_2209624
_publ_section_title
;
 (23<i>S</i>,25<i>R</i>)-3\b,23-Dihydroxy-5-spirosten-3-yl acetate
;
_journal_coeditor_code           OB3007
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2805
_journal_page_last               o2806
_journal_paper_doi               10.1107/S1600536806020265
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C29 H44 O5'
_chemical_formula_moiety         'C29 H44 O5'
_chemical_formula_sum            'C29 H44 O5'
_chemical_formula_weight         472.64
_chemical_name_systematic
;
(23S,25R)-3\b,23-Dihydroxy-5-spirosten-3-yl acetate
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4510(6)
_cell_length_b                   9.3980(11)
_cell_length_c                   33.404(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.687
_cell_measurement_theta_min      9.791
_cell_volume                     2653.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3907
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        18.88
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.146
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.3392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                2090
_reflns_number_total             2989
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3007.cif
_cod_data_source_block           I
_cod_database_code               2209624
_cod_database_fobs_code          2209624