<i>O</i>-Benzyl-<i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-threonyl-<small>L</small>-proline trichloroethyl ester [Boc-<small>L</small>-Thr(Bzl)-<small>L</small>-Pro-OTce]
Oku, Hiroyuki; Kuriyama, Keisuke; Omi, Kazuto; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 61 (2005) o3867–o3869; doi:10.1107/S1600536805026383

data_2207318
_publ_section_title
;<i>O</i>-Benzyl-<i>N</i>-<i>tert</i>-butoxycarbonyl-<small>L</small>-threonyl-<small>L</small>-proline
 trichloroethyl ester
 [Boc-<small>L</small>-Thr(Bzl)-<small>L</small>-Pro-OTce]
;
_journal_coeditor_code           OB6568
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3867
_journal_page_last               o3869
_journal_paper_doi               10.1107/S1600536805026383
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H31 Cl3 N2 O6'
_chemical_formula_moiety         'C23 H31 Cl3 N2 O6'
_chemical_formula_sum            'C23 H31 Cl3 N2 O6'
_chemical_formula_weight         537.87
_chemical_melting_point          .371E-305
_chemical_name_systematic
;
N-tert-Butoxycarbonyl-O-benzyl-L-threonyl-L-proline trichloroethyl ester
;
_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                   11.311(9)
_cell_length_b                   11.693(7)
_cell_length_c                   19.417(12)
_cell_measurement_reflns_used    21410
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      67.2
_cell_measurement_theta_min      3.9
_cell_volume                     2568(3)
_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 et al., 2003)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.071
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20848
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1128.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.01
_refine_ls_abs_structure_details 'Flack (1983), 1983 Friedel pairs'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4647
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[0.0008Fo^2^ + \s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                2140
_reflns_number_total             4647
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6568.cif
_cod_data_source_block           I
_cod_database_code               2207318
_cod_database_fobs_code          2207318