(2<i>S</i>)-Methyl 1-[(2<i>R</i>)-3-(benzylsulfanyl)-2-(<i>tert</i>-butoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
Räisänen, Minna T.; Klinga, Martti; Leskelä, Markku; Repo, Timo; Acta Crystallographica Section E 63 (2007) o2095–o2096; doi:10.1107/S1600536807014067

data_2213157
_publ_section_title
;(2<i>S</i>)-Methyl
 1-[(2<i>R</i>)-3-(benzylsulfanyl)-2-(<i>tert</i>-butoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
;
_journal_coeditor_code           BT2308
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2095
_journal_page_last               o2096
_journal_paper_doi               10.1107/S1600536807014067
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H30 N2 O5 S'
_chemical_formula_moiety         'C21 H30 N2 O5 S'
_chemical_formula_sum            'C21 H30 N2 O5 S'
_chemical_formula_weight         422.53
_chemical_name_systematic
;
(2S)-1-[(2R)-3-(benzylsulfanyl)-2-(tert-butoxycarbonylamino)propanoyl]
tetrahydro-1H-pyrrole-2-methylcarboxylate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0130(10)
_cell_length_b                   15.597(3)
_cell_length_c                   12.347(3)
_cell_measurement_reflns_used    15659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.39
_cell_volume                     1126.7(4)
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w- and \f-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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.524
_refine_ls_abs_structure_details 'Flack (1983), 2345 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3347
_reflns_number_total             5015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2308.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213157
_cod_database_fobs_code          2213157