Nitrenium ions.Part 5. For Part 4 see ref. 1 Reactions of N,N-dimethyl-p-benzoyloxyaniline-iminium chloride with indoles and indolizines. X-ray structure of unexpected [2-chloro-4-(4-dimethylaminophenyl-ONN-azoxy)phenyl]dimethylamine (azoxy derivative)
Greci, Lucedio; Castagna, Riccardo; Carloni, Patricia; Stipa, Pierluigi; Rizzoli, Corrado; Righi, Lara; Sgarabotto, Paolo; Organic & Biomolecular Chemistry 1 (2003) 3768–; doi:10.1039/b308088a

data_7151551
_publ_section_title
;
 Nitrenium ions.Part 5. For Part 4 see ref. 1 Reactions of
 N,N-dimethyl-p-benzoyloxyaniline-iminium chloride with indoles and
 indolizines. X-ray structure of unexpected
 [2-chloro-4-(4-dimethylaminophenyl-ONN-azoxy)phenyl]dimethylamine
 (azoxy derivative)
;
_journal_issue                   21
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3768
_journal_paper_doi               10.1039/b308088a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C16 H19 Cl1 N4 O1'
_chemical_formula_sum            'C16 H19 Cl N4 O'
_chemical_formula_weight         318.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 95.50(10)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            8.00
_cell_length_a                   25.207(4)
_cell_length_b                   7.631(2)
_cell_length_c                   17.000(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      14.9
_cell_volume                     3255.0(13)
_computing_cell_refinement       'Belletti et al., 1993'
_computing_data_collection       'Belletti, Cantoni & Pasquinelli,1993'
_computing_data_reduction        'DIFAU (Belletti et al.)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\t
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focussealedtube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6415
_diffrn_reflns_theta_full        70.14
_diffrn_reflns_theta_max         70.14
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.1350
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Ugozzoli, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.3011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344.0
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.870
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.428
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0943
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2468
_reflns_number_total             6196
_reflns_threshold_expression     'I>2 \s(I)'
_cod_data_source_file            b308088a.txt
_cod_data_source_block           Compound_11
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      P21/N
_cod_original_formula_sum        'C16 H19 Cl1 N4 O1'
_cod_database_code               7151551