(±)-<i>tert</i>-Butyl 3-Hydroxy-4-phenyl-2-(<i>p</i>-toluenesulfonylamino)pentanoate–Dichloromethane (1/1): a Pseudo Centre of Symmetry in an Enantiomeric Pair
Görbitz, Carl Henrik; Kazmaier, Uli; Grandel, Roland; Acta Crystallographica Section C 53 (1997) 1302–1305; doi:10.1107/S0108270197006033

data_2006502
_publ_section_title
;(+-)-<i>tert</i>-Butyl
 3-Hydroxy-4-phenyl-2-(<i>p</i>-toluenesulfonylamino)pentanoate--Dichloromethane
 (1/1): a Pseudo Centre of Symmetry in an Enantiomeric Pair
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1302
_journal_page_last               1305
_journal_paper_doi               10.1107/S0108270197006033
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C22 H29 N O5 S, C H2 Cl2'
_chemical_formula_sum            'C23 H31 Cl2 N O5 S'
_chemical_formula_weight         504.45
_chemical_name_systematic
;
 (+-)-tert-Butyl 3-Hydroxy-4-methyl-2-[(toluolsulfonyl)amino]butanoate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4318(14)
_cell_length_b                   10.2646(10)
_cell_length_c                   17.997(2)
_cell_measurement_reflns_used    6132
_cell_measurement_temperature    123(2)
_cell_volume                     2590.3(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.6\% \w rotation'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30962
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_number         'not applicable to area detectors'
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.525
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12161
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          .0412
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0982
_refine_ls_wR_factor_obs         .0937
_reflns_number_observed          11248
_reflns_number_total             12162
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1189.cif
_cod_data_source_block           uli54
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.4000P] 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^)+(0.0360P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2590.2(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2006502
_cod_database_fobs_code          2006502