Homochiral Methyl (<i>S</i>)-2-Benzenesulfonyloxy-4-bromo-4-methylpentanoate
Shaw, J. P.; Tan, E. W.; Blackman, A. G.; Acta Crystallographica Section C 51 (1995) 1411–1412; doi:10.1107/S0108270195001818

data_2003628
_publ_section_title
;
 Homochiral Methyl
 (<i>S</i>)-2-Benzenesulfonyloxy-4-bromo-4-methylpentanoate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1411
_journal_page_last               1412
_journal_paper_doi               10.1107/S0108270195001818
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'evaporation from hexane/dichloromethane'
_chemical_formula_sum            'C13 H17 Br O5 S'
_chemical_formula_weight         365.24
_chemical_name_systematic
;
methyl (S)-2-benzenesulfonyloxy-4-bromo-4-methylpentanoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.352(2)
_cell_length_b                   7.1190(10)
_cell_length_c                   10.652(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     758.6(3)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Nicolet R3M diffractometer'
_diffrn_measurement_method       '\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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.504
_refine_ls_abs_structure_details 'Flack (1983), \c = 0.01(2)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     1
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_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] wh'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0898
_refine_ls_wR_factor_obs         0.0829
_reflns_number_observed          1214
_reflns_number_total             1438
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1251.cif
_cod_data_source_block           tanz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] wh' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] wh'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        758.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003628