An N-protected depsipeptide free acid prepared by direct synthesis without using a terminal-C protecting group: <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-leucyl-<small>L</small>-lactic acid (Boc-<small>L</small>-Ala-<small>L</small>-Leu-<small>L</small>-Lac-OH)
Oku, Hiroyuki; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 60 (2004) o927–o929; doi:10.1107/S1600536804010189

data_2203832
_publ_section_title
;An N-protected depsipeptide free acid prepared by direct synthesis without
 using a terminal-C protecting group:
 <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-leucyl-<small>L</small>-lactic
 acid (Boc-<small>L</small>-Ala-<small>L</small>-Leu-<small>L</small>-Lac-OH)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o927
_journal_page_last               o929
_journal_paper_doi               10.1107/S1600536804010189
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H30 N2 O7'
_chemical_formula_moiety         'C17 H30 N2 O7'
_chemical_formula_sum            'C17 H30 N2 O7'
_chemical_formula_weight         374.43
_chemical_melting_point          .414E-305
_chemical_name_systematic
;
tert-Butyloxycarbonyl-L-Alanyl-L-Leucyl-L-Lactic Acid
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.826(2)
_cell_length_b                   10.951(2)
_cell_length_c                   11.043(2)
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      4.0
_cell_volume                     1045.7(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC and Rigaku, 2003)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2003)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9685
_diffrn_measured_fraction_theta_max 0.9685
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16364
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1963
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.001Fo^2^ + 3\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                1437
_reflns_number_total             1963
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ww6184.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203832
_cod_database_fobs_code          2203832