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_4113813
_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            'C42 H74 N6 O25'
_chemical_formula_weight         1063.07
_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                   16.14(2)
_cell_length_b                   23.85(3)
_cell_length_c                   12.562(5)
_cell_measurement_temperature    173.2
_cell_volume                     4836(9)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3173
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.037(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   3.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     549
_refine_ls_number_reflns         1645
_refine_ls_R_factor_gt           0.1380
_refine_ls_shift/su_max          1.3170
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1645
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja021131y_4.cif
_cod_data_source_block           compound_25
_cod_original_cell_volume        4834(6)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C42 H74 N6 O25 '
_cod_database_code               4113813