Two Products of Ring Opening Reactions of an Arylthionitrooxirane
Clegg, W.; Dunbar, J. M.; Elsegood, M. R. J.; Jackson, R. F. W.; Palmer, N. J.; Acta Crystallographica Section C 51 (1995) 1950–1953; doi:10.1107/S0108270195004276

data_2003876
_publ_section_title
;
 Two Products of Ring Opening Reactions of an Arylthionitrooxirane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1950
_journal_page_last               1953
_journal_paper_doi               10.1107/S0108270195004276
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C22 H25 N O5 S'
_chemical_formula_weight         415.49
_chemical_name_systematic
;
 S-(4''-methylphenyl)(2'R,4S)-2'-(benzyloxycarbonylamino)-
 2'-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanethiolate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.06(3)
_cell_angle_beta                 78.75(2)
_cell_angle_gamma                87.98(3)
_cell_formula_units_Z            1
_cell_length_a                   5.584(2)
_cell_length_b                   9.042(3)
_cell_length_c                   10.902(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      10.15
_cell_volume                     526.1(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-93 and local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -05
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -09
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -08
_diffrn_reflns_number            1606
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             220
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         .226
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details '\c = -0.03(14) (Flack, 1983)'
_refine_ls_abs_structure_Flack   -.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.120
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_obs          .0431
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1246
_refine_ls_wR_factor_obs         .1158
_reflns_number_observed          1492
_reflns_number_total             1606
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1008.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.3010P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0647P)^2^+0.3010P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003876