<i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-valine trichloroethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Val-OTce)
Oku, Hiroyuki; Endo, Teruya; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 62 (2006) o2347–o2349; doi:10.1107/S1600536806017685

data_2209271
_publ_section_title
;
 <i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-valine
 trichloroethyl ester
 (Boc-<small>L</small>-Leu-<small>L</small>-Val-OTce)
;
_journal_coeditor_code           OB2017
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2347
_journal_page_last               o2349
_journal_paper_doi               10.1107/S1600536806017685
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C18 H31 Cl3 N2 O5 '
_chemical_formula_sum            'C18 H31 Cl3 N2 O5'
_chemical_formula_weight         461.81
_chemical_melting_point          .377E-305
_chemical_name_systematic
;
tert-Butoxycarbonyl-L-Leucyll-L-Valine Trichloroethyl Ester
(Boc-L-Leu-L-Val-OTce)
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   12.245(5)
_cell_length_b                   12.245(5)
_cell_length_c                   27.416(13)
_cell_measurement_reflns_used    30511
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      62.2
_cell_measurement_theta_min      4.2
_cell_volume                     3560(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_reduction        'CrystalStructure (Rigaku, 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32841
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.93
_refine_ls_abs_structure_details 'Flack (1983), 2123 Friedel pairs'
_refine_ls_abs_structure_Flack   0.015(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4352
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[0.0002Fo^2^ + 0.2\s(Fo^2^) + 0.1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1558
_reflns_number_total             4352
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob2017.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H31 Cl3 N2 O5 '
_cod_database_code               2209271