({-})-<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<small>L</small>-proline-2-thioamide (Boc-<small>L</small>-Pro-thioamide)
Oku, Hiroyuki; Yoshinari, Takamasa; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 62 (2006) o5298–o5300; doi:10.1107/S1600536806043947

data_2211156
_publ_section_title
;({-})-<i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<small>L</small>-proline-2-thioamide
 (Boc-<small>L</small>-Pro-thioamide)
;
_journal_coeditor_code           OB2087
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5298
_journal_page_last               o5300
_journal_paper_doi               10.1107/S1600536806043947
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H18 N2 O2 S'
_chemical_formula_moiety         'C10 H18 N2 O2 S'
_chemical_formula_sum            'C10 H18 N2 O2 S'
_chemical_formula_weight         230.32
_chemical_melting_point          .38E-305
_chemical_name_systematic
;
(-)-N-(tert-Butoxycarbonyl)-L-proline-2-thioamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.6413(9)
_cell_length_b                   11.5686(19)
_cell_length_c                   16.766(3)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.8
_cell_volume                     1288.1(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2003)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10145
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.1
_refine_ls_abs_structure_details 'Flack (1983), 885 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2236
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.15\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                388
_reflns_number_total             2236
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2087.cif
_cod_data_source_block           I
_cod_original_cell_volume        1288.2(4)
_cod_database_code               2211156
_cod_database_fobs_code          2211156