(–)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>,<i>R</i>~S~)-1-<i>tert</i>-Butoxycarbonyl-3-hydroxy-5-(1(<i>S</i>)-{<i>N</i>-[(<i>R</i>)-1-hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoyl}ethyl)-4-methyl-2-phenylpyrrolidine at 133K
Bats, Jan W.; Heinrich, Timo; Reggelin, Michael; Acta Crystallographica Section C 55 (1999) IUC9900114–; doi:10.1107/S0108270199098625

data_2009062
_publ_section_title
;(--)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>,<i>R</i>~S~)-1-<i>tert</i>-Butoxycarbonyl-3-hydroxy-5-(1(<i>S</i>)-{<i>N</i>-[(<i>R</i>)-1-hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoyl}ethyl)-4-methyl-2-phenylpyrrolidine
 at 133K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900114
_journal_paper_doi               10.1107/S0108270199098625
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C30 H44 N2 O5 S'
_chemical_formula_weight         544.73
_chemical_name_systematic
;
tert-Butyl
(-)-(2S,3S,4S,5R,6S,R~S~)-3-hydroxy-5-(1-{N-[(R)-1-hydroxy-3-methylbut-2-yl]-
4-methylphenylsulfonimidoyl}ethyl)-4-methyl-2-phenylpyrrolidine-1-carboxylate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.573(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1271(12)
_cell_length_b                   9.2899(10)
_cell_length_c                   14.565(3)
_cell_measurement_reflns_used    261
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1480.0(4)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'CIF in SHELXL97 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  Siemens_SMART
_diffrn_measurement_method       \w
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23161
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         429
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       0.0053(17)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.450
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                6896
_reflns_number_total             7361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0173.cif
_cod_data_source_block           kali13
_cod_original_cell_volume        1480.0(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009062
_cod_database_fobs_code          2009062