A synthetic fragment of a cyclic depsipeptide, aureobasidine A: <i>tert</i>-butoxycarbonyl-<small>L</small>-<i>allo</i>-isoleucyl-<i>N</i>-methyl-<small>L</small>-valine (Boc-<small>L</small>-<i>allo</i>-Ile-<small>L</small>-MeVal-OH)
Oku, Hiroyuki; Naito, Ryo; Yamada, Keiichi; Katakai, Ryoichi; Acta Crystallographica Section E 60 (2004) o2261–o2263; doi:10.1107/S1600536804028089

data_2204716
_publ_section_title
;A synthetic fragment of a cyclic depsipeptide, aureobasidine A:
 <i>tert</i>-butoxycarbonyl-<small>L</small>-<i>allo</i>-isoleucyl-<i>N</i>-methyl-<small>L</small>-valine
 (Boc-<small>L</small>-<i>allo</i>-Ile-<small>L</small>-MeVal-OH)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2261
_journal_page_last               o2263
_journal_paper_doi               10.1107/S1600536804028089
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C17 H32 N2 O5'
_chemical_formula_moiety         'C17 H32 N2 O5'
_chemical_formula_sum            'C17 H32 N2 O5'
_chemical_formula_weight         344.45
_chemical_melting_point          .408E-305
_chemical_name_systematic
;
tert-butoxycarbonyl-L-allo-isoleucyl-N-\a-methyl-L-valine
;
_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                 95.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.359(2)
_cell_length_b                   21.158(5)
_cell_length_c                   15.374(5)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      67.6
_cell_measurement_theta_min      3.6
_cell_volume                     2059.2(11)
_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 (Watkin et al., 1996)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9658
_diffrn_measured_fraction_theta_max 0.9658
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18832
_diffrn_reflns_theta_full        68.12
_diffrn_reflns_theta_max         68.12
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3748
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1.5\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                1729
_reflns_number_total             3748
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2204716