8-Acid Derivative of the Antitumour Agent Mitozolomide
Lowe, P. R.; Schwalbe, C. H.; Acta Crystallographica Section C 51 (1995) 937–939; doi:10.1107/S0108270194012321

data_2003453
_publ_section_title
;
 8-Acid Derivative of the Antitumour Agent Mitozolomide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              937
_journal_page_last               939
_journal_paper_doi               10.1107/S0108270194012321
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Dr K. Horspool, Aston Univ.'
_chemical_formula_sum            'C7 H6 Cl N5 O3'
_chemical_formula_weight         243.62
_chemical_name_systematic
;
 3-(2-chlorethyl)-3,3,4-dihydro-4-oxoimidazo[5,1-d]-1,2,3,5-tetrazine-8-
 carboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.96(2)
_cell_angle_beta                 95.78(1)
_cell_angle_gamma                94.45(2)
_cell_formula_units_Z            4
_cell_length_a                   6.7420(10)
_cell_length_b                   9.005(5)
_cell_length_c                   15.932(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.31
_cell_measurement_theta_min      9.88
_cell_volume                     957.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'DATRED (Brookhaven National Laboratory & Birmingham Univ., 1986)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3660
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.400
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       laths
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.452
_refine_ls_extinction_coef       0.0031(22)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.116
_refine_ls_goodness_of_fit_obs   1.237
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.237
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + (0.0866P)^2^] where'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1282
_refine_ls_wR_factor_obs         0.1238
_reflns_number_observed          2615
_reflns_number_total             3346
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ha1135.cif
_cod_data_source_block           mito
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0866P)^2^] where' 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^(Fo^2^) + (0.0866P)^2^] where'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C7 H6 Cl1 N5 O3'
_cod_database_code               2003453