Thermal isomerization pathway of 1-(4-nitrophenyl)-2-phenylimino-2,5-dihydro-1<i>H</i>-pyrido[3,2-<i>b</i>]indole-3-carbonitrile discovered by laboratory powder data
Chernyshev, Vladimir V.; Tafeenko, Victor A.; Ryabova, Svetlana Yu.; Sonneveld, Eduard J.; Schenk, Hendrik; Acta Crystallographica Section C 57 (2001) 982–984; doi:10.1107/S0108270101008356

data_2012123
_publ_section_title
;Thermal isomerization pathway of
 1-(4-nitrophenyl)-2-phenylimino-2,5-dihydro-1<i>H</i>-pyrido[3,2-<i>b</i>]indole-3-carbonitrile
 discovered by laboratory powder data
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              982
_journal_page_last               984
_journal_paper_doi               10.1107/S0108270101008356
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H15 N5 O2'
_chemical_formula_sum            'C24 H15 N5 O2'
_chemical_formula_weight         405.41
_chemical_melting_point          478.5(5)
_chemical_name_systematic
;
1-(4-Nitrophenyl)-2-phenylimino-2,5-dihydro-1H-pyrido[3,2-b]indole-3-
carbonitrile
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.131(7)
_cell_length_b                   18.070(8)
_cell_length_c                   14.349(6)
_cell_measurement_temperature    295(2)
_cell_volume                     4180(3)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_collection
'Johannson LS18 linescanner data collection program'
_computing_data_reduction        'Philips Profile Fit 1.0b (Philips, 1996)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material
'  MRIA, SHELXL93 (Sheldrick, 1993) and PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Chernyshev & Zlokazov, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Enraf-Nonius Guinier Johannson camera FR 552'
_diffrn_radiation_monochromator  quartz
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_exptl_absorpt_coefficient_mu    .697
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1680
_refine_diff_density_max         .6
_refine_diff_density_min         -.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.50
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     312
_refine_ls_number_restraints     315
_refine_ls_shift/su_max          .025
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1336.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '478-479' was changed to '478.5(5)' -
the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '478-479' was changed to '478.5(5)' -
the average value was taken and precision was
estimated.

'_geom_hbond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012123