Structural Studies of Mitomycins. IX. 6-Demethyl-6-(phenylthiomethyl)mitomycin C
Sugaya, Nobutaka; Fujii, Isao; Hirayama, Noriaki; Arai, Hitoshi; Kasai, Masaji; Acta Crystallographica Section C 53 (1997) 610–612; doi:10.1107/S0108270196015612

data_2006110
_publ_contact_author
;
    Prof.Noriaki Hirayama
    Department of Biological Science and Technology
    Tokai University
    317 Nishino, Numazu
    Shizuoka 410-03
    Japan
;
_publ_section_title
;
 Structural Studies of Mitomycins. IX.
 6-Demethyl-6-(phenylthiomethyl)mitomycin C
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              610
_journal_page_last               612
_journal_paper_doi               10.1107/S0108270196015612
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H22 N4 O5 S'
_chemical_formula_weight         442.5
_chemical_name_systematic
;
[1aS]-6-amino-8{[(aminocarbonyl)oxy]methyl}-1,1a,2,8,8a,8b-
hexahydro-8a-methoxy-5-phenylthiomethylazirino[2',3':3,4]-
pyrrolo[1,2-a]indole-4,7-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4649(9)
_cell_length_b                   18.015(2)
_cell_length_c                   8.0881(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      37.00
_cell_measurement_theta_min      30.00
_cell_volume                     2107.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2468
_diffrn_reflns_theta_max         74
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.725
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       '2.77(5) x 10 ^-6^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .080
_reflns_number_observed          2118
_reflns_number_total             2468
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            fr1007.cif
_cod_data_source_block           6
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-26

 Marking atoms 'C9b1' and 'C9b2' as belonging to disorder sites 1 and 2
 respectively.

 Antanas Vaitkus,
 2017-03-26

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 51 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C21 H22 N4 O5 S1'
_cod_database_code               2006110