Synthesis of [l-Ala-1]RA-VII, [d-Ala-2]RA-VII, and [d-Ala-4]RA-VII by Epimerization of RA-VII, an Antitumor Bicyclic Hexapeptide from Rubia Plants, through Oxazoles
Yukio Hitotsuyanagi; Shin-ichi Sasaki; Yuji Matsumoto; Kentaro Yamaguchi; Hideji Itokawa; Koichi Takeya; Journal of the American Chemical Society 125 (2003) 7284–7290; doi:10.1021/ja021131y

data_4113812
_publ_section_title
;
 Synthesis of [l-Ala-1]RA-VII, [d-Ala-2]RA-VII, and [d-Ala-4]RA-VII by
 Epimerization of RA-VII, an Antitumor Bicyclic Hexapeptide from Rubia
 Plants, through Oxazoles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7284
_journal_page_last               7290
_journal_paper_doi               10.1021/ja021131y
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C41 H50 N6 O9'
_chemical_formula_weight         770.88
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.471(3)
_cell_length_b                   33.76(1)
_cell_length_c                   6.726(1)
_cell_measurement_temperature    113.2
_cell_volume                     3967.1(15)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.7516
_diffrn_measured_fraction_theta_max 0.7516
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2155
_diffrn_reflns_theta_full        22.07
_diffrn_reflns_theta_max         22.07
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.012(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     515
_refine_ls_number_reflns         2142
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.0990
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1896
_reflns_number_total             2145
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja021131y_3.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        3967(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C41 H50 N6 O9 '
_cod_database_code               4113812