Degradation of an antitumour bicyclic hexapeptide RA-VII into cycloisodityrosines
Hitotsuyanagi, Yukio; Hasuda, Tomoyo; Matsumoto, Yuji; Itokawa, Hideji; Takeya, Koichi; Yamaguchi, Kentaro; Chemical Communications  (2000) 1633–; doi:10.1039/b004459h

data_7111025
_publ_section_title
;
 Degradation of an antitumour bicyclic hexapeptide RA-VII into
 cycloisodityrosines
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1633
_journal_paper_doi               10.1039/b004459h
_journal_year                    2000
_chemical_formula_moiety         'C27 H34 N2 O6 S '
_chemical_formula_sum            'C27 H34 N2 O6 S'
_chemical_formula_weight         514.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.359(3)
_cell_length_b                   21.465(5)
_cell_length_c                   9.991(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      27.0
_cell_volume                     1362.2(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.9873
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ?w-2?q
_diffrn_radiation_type           'Cu K?a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5470
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_standards_decay_%        3.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       0.078(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3946
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0415
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s^2^(Fo) + 0.00003|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                3946
_reflns_number_total             2494
_reflns_threshold_expression     F^2^>3.0?s(F^2^)
_cod_data_source_file            b004459hsup1.cif
_cod_data_source_block           compound10
_cod_original_cell_volume        1362.2(7)
_cod_original_formula_sum        'C27 H34 N2 O6 S '
_cod_database_code               7111025