<i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-alanine trichloroethyl ester (Boc-<small>L</small>-Leu-<small>L</small>-Ala-OTce)
Oku, Hiroyuki; Endo, Teruya; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 61 (2005) o3864–o3866; doi:10.1107/S160053680502636X

data_2207317
_publ_section_title
;
 <i>tert</i>-Butoxycarbonyl-<small>L</small>-leucyl-<small>L</small>-alanine
 trichloroethyl ester
 (Boc-<small>L</small>-Leu-<small>L</small>-Ala-OTce)
;
_journal_coeditor_code           OB6564
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3864
_journal_page_last               o3866
_journal_paper_doi               10.1107/S160053680502636X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H27 Cl3 N2 O5'
_chemical_formula_moiety         'C16 H27 Cl3 N2 O5'
_chemical_formula_sum            'C16 H27 Cl3 N2 O5'
_chemical_formula_weight         433.75
_chemical_melting_point          .415E-305
_chemical_name_systematic
;
tert-Butoxycarbonyl-L-leucyl-L-alanine trichloroethyl ester
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.1055(14)
_cell_length_b                   12.1055(14)
_cell_length_c                   26.939(5)
_cell_measurement_reflns_used    21563
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.3
_cell_volume                     3418.8(8)
_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 et al., 2003)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.8
_diffrn_measured_fraction_theta_max 1.8
_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  0.097
_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       -31
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_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'Flack (1983), 1992 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0428
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.1\s(Fo^2^) + 2.0]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                1326
_reflns_number_total             4134
_reflns_threshold_expression     F^2^>2\s(F^2^)
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