Heterocyclic <i>N</i>-Acetoxyarylamines, Models for the Putative Ultimate Carcinogens of Aromatic Amines: 2-Acetoxyamino-5-phenylpyridine and 2-Acetoxyaminopyridine
William H. Ojala; Ramaswamy A. Iyer; Patrick E. Hanna; William B. Gleason; Acta Crystallographica Section C 53 (1997) 634–637; doi:10.1107/S0108270196015168

data_2006113
_publ_section_title
;
 Heterocyclic <i>N</i>-Acetoxyarylamines, Models for the Putative
 Ultimate Carcinogens of Aromatic Amines:
 2-Acetoxyamino-5-phenylpyridine and 2-Acetoxyaminopyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              634
_journal_page_last               637
_journal_paper_doi               10.1107/S0108270196015168
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C13 H12 N2 O2 '
_chemical_formula_sum            'C13 H12 N2 O2'
_chemical_formula_weight         228.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           TEXSAN
_cell_angle_alpha                90
_cell_angle_beta                 90.463(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.246(2)
_cell_length_b                   5.524(2)
_cell_length_c                   19.9730(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      24
_cell_volume                     1130.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_publication_material
'TEXSAN, PLUTON92 (Spek, 1992), ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_limit_h_max       '12; 0'
_diffrn_reflns_limit_h_min       '0; -10'
_diffrn_reflns_limit_k_max       '6; 0'
_diffrn_reflns_limit_k_min       '0; -5'
_diffrn_reflns_limit_l_max       '24; 19'
_diffrn_reflns_limit_l_min       '-24; -19'
_diffrn_reflns_number            3873
_diffrn_reflns_reduction_process TEXSAN
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         5
_diffrn_standards_decay_%        -0.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       8.58e-6
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.165
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1443
_refine_ls_R_factor_obs          .0369
_refine_ls_shift/esd_max         0.0320
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0464
_reflns_number_observed          1443
_reflns_number_total             2317
_reflns_observed_criterion       '[I > 3\s (I)]'
_cod_data_source_file            fr1017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4Fo^2^/\s^2^(Fo^2^) ' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1130.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H12 N2 O2 '
_cod_database_code               2006113