(<i>E</i>)-(20<i>S</i>,25<i>S</i>)-20,23-Diacetyl-5β-furost-22-ene-3β,26-diyl diacetate
Meza-Reyes, Socorro; Montiel-Smith, Sara; Sandoval-Ramírez, Jesús; Bernès, Sylvain; Hernández-Linares, Guadalupe; Santillan, Rosa L.; Rincón, Susana; Acta Crystallographica Section E 60 (2004) o1137–o1139; doi:10.1107/S1600536804013443

data_2203937
_publ_section_title
;(<i>E</i>)-(20<i>S</i>,25<i>S</i>)-20,23-Diacetyl-5\b-furost-22-ene-3\b,26-diyl
 diacetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1137
_journal_page_last               o1139
_journal_paper_doi               10.1107/S1600536804013443
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C35 H52 O7'
_chemical_formula_sum            'C35 H52 O7'
_chemical_formula_weight         584.77
_chemical_melting_point          436
_chemical_name_systematic
'(E)-(20S,25S)-20,23-Diacetyl-5\b-furost-22-ene-3\b,26-diyl diacetate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                102.368(9)
_cell_angle_beta                 103.812(10)
_cell_angle_gamma                101.113(9)
_cell_formula_units_Z            1
_cell_length_a                   7.6789(9)
_cell_length_b                   10.2222(11)
_cell_length_c                   11.3519(13)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      13.36
_cell_measurement_theta_min      4.69
_cell_volume                     816.81(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5573
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        10.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_coef       0.022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0780P)^2^+0.0696P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3430
_reflns_number_total             3710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6376.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        816.81(16)
_cod_database_code               2203937
_cod_database_fobs_code          2203937