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_4113811
_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            'C44 H58 Cl3 N6 O10.5'
_chemical_formula_weight         945.34
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.68(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.537(6)
_cell_length_b                   13.325(1)
_cell_length_c                   12.187(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      21.8
_cell_volume                     4786.7(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_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            4594
_diffrn_standards_decay_%        1.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     574
_refine_ls_number_reflns         2977
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          1.1990
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja021131y_2.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        4786(1)
_cod_original_formula_sum        'C44 H58 Cl3 N6 O10.50 '
_cod_database_code               4113811