Second-Generation Synthesis of syn- and anti-Cycloheptadienylsulfone Polyketide Stereodiads
Mohammad N. Noshi; Ahmad El-Awa; Philip L. Fuchs; Journal of Organic Chemistry 73 (2008) 3274–3277; doi:10.1021/jo702353e

data_4023358
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       pfuchs@purdue.edu
_publ_contact_author_fax         1(765)4947679
_publ_contact_author_name        'Philip L. Fuchs'
_publ_contact_author_phone       1(765)4945242
_publ_section_title
;
 Second-Generation Synthesis of syn- and anti-Cycloheptadienylsulfone
 Polyketide Stereodiads
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3274
_journal_page_last               3277
_journal_paper_doi               10.1021/jo702353e
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C14 H18 O3 S'
_chemical_formula_weight         266.36
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             16-02-00
_audit_creation_method           from_MolEN_and_SHELXL
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   8.9855(6)
_cell_length_b                   14.5769(6)
_cell_length_c                   21.2416(9)
_cell_measurement_reflns_used    11164
_cell_measurement_temperature    295
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     2782.2(4)
_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)
    Xtal_GX (Hall, 1995)
    PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      295
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11164
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack,  2553'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6024
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.4701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                5720
_reflns_number_total             6050
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            jo702353e-File002.cif
_cod_data_source_block           ETR365
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023358