Double lawton SN2'addition to epoxyvinyl sulfones: selective construction of the stereotetrads of aplyronine A.
El-Awa, Ahmad; Fuchs, Philip; Organic letters 8 (2006) 2905–2908; doi:10.1021/ol060530l

data_1505957
_publ_section_title
;
 Double lawton SN2'addition to epoxyvinyl sulfones: selective construction
 of the stereotetrads of aplyronine A.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              2905
_journal_page_last               2908
_journal_paper_doi               10.1021/ol060530l
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H48 O4 S1 Si2'
_chemical_formula_sum            'C27 H48 O4 S Si2'
_chemical_formula_weight         524.92
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.805(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0695(7)
_cell_length_b                   7.0753(2)
_cell_length_c                   18.1535(11)
_cell_measurement_reflns_used    12049
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1522.74(14)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR2004,_Burla_et_al.,_2005)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.8201
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
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_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
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_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
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_refine_ls_abs_structure_details 'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.097
_reflns_Friedel_coverage         0.8134
_reflns_number_gt                5298
_reflns_number_total             6981
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ol060530lrom20060303_100922.cif
_cod_data_source_block           115522
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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        1522.74(13)
_cod_original_formula_sum        'C27 H48 O4 S1 Si2'
_cod_database_code               1505957