A short depsipeptide: <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-lactic acid benzyl ester (Boc-<small>L</small>-Ala-<small>L</small>-Lac-OBzl)
Oku, Hiroyuki; Suda, Tomohiro; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 60 (2004) o720–o721; doi:10.1107/S1600536804007299

data_2203675
_publ_section_title
;
 A short depsipeptide:
 <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-lactic
 acid benzyl ester (Boc-<small>L</small>-Ala-<small>L</small>-Lac-OBzl)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o720
_journal_page_last               o721
_journal_paper_doi               10.1107/S1600536804007299
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H25 N O6'
_chemical_formula_moiety         'C18 H25 N O6'
_chemical_formula_sum            'C18 H25 N O6'
_chemical_formula_weight         351.40
_chemical_melting_point          .356E-305
_chemical_name_systematic
;
tert-butoxycarbonyl-L-alanyl-L-lactic acid benzyl ester
;
_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                 104.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.365(6)
_cell_length_b                   8.827(5)
_cell_length_c                   11.001(6)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      4.2
_cell_volume                     972.5(10)
_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 0.9172
_diffrn_measured_fraction_theta_max 0.9172
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15424
_diffrn_reflns_theta_full        68.15
_diffrn_reflns_theta_max         68.15
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1747
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.005Fo^2^ + 20\s(Fo^2^) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1624
_reflns_number_total             1747
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn6233.cif
_cod_data_source_block           I
_cod_original_cell_volume        972.4(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203675
_cod_database_fobs_code          2203675