(<i>E</i>)-(25<i>S</i>)-23-Acetyl-5β-furost-22-ene-3β,26-diol
Hernández Linares, María-Guadalupe; Sandoval Ramírez, Jesús; Meza Reyes, Socorro; Montiel Smith, Sara; Bernès, Sylvain; Acta Crystallographica Section E 64 (2008) o613–; doi:10.1107/S1600536808004509

data_2217822
_publ_section_title
;
 (<i>E</i>)-(25<i>S</i>)-23-Acetyl-5\b-furost-22-ene-3\b,26-diol
;
_journal_coeditor_code           RZ2197
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o613
_journal_paper_doi               10.1107/S1600536808004509
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H46 O4'
_chemical_formula_moiety         'C29 H46 O4'
_chemical_formula_sum            'C29 H46 O4'
_chemical_formula_weight         458.66
_chemical_melting_point          .354E-305
_chemical_name_systematic
;
(<i>E</i>)-(25<i>S</i>)-23-Acetyl-5\b-furost-22-ene-3\b,26-diol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 101.046(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.568(2)
_cell_length_b                   7.8420(9)
_cell_length_c                   14.7840(14)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.24
_cell_measurement_theta_min      4.85
_cell_volume                     2681.8(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL-Plus (Release 5.10; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-Plus (Release 5.10; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Release 5.10; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Release 5.10; Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4351
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     323
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0494P)^2^+0.4384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2121
_reflns_number_total             2559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2197.cif
_cod_data_source_block           I
_cod_original_cell_volume        2681.7(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2217822
_cod_database_fobs_code          2217822