Information card for entry 2012123

Structure parameters

• Chemical name: 1-(4-Nitrophenyl)-2-phenylimino-2,5-dihydro-1H-pyrido[3,2-b]indole-3- carbonitrile
• Formula: C24 H15 N5 O2
• Calculated formula: C24 H15 N5 O2
• SMILES: c1cccc2c1c1c([nH]2)C=C(C(N1c1ccc(cc1)N(=O)=O)=Nc1ccccc1)C#N
• Title of publication: 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
• Authors of publication: Chernyshev, Vladimir V.; Tafeenko, Victor A.; Ryabova, Svetlana Yu.; Sonneveld, Eduard J.; Schenk, Hendrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 982 - 984
• a: 16.131 ± 0.007 Å
• b: 18.07 ± 0.008 Å
• c: 14.349 ± 0.006 Å
• α: 90°
• β: 91.95 ± 0.02°
• γ: 90°
• Cell volume: 4180 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections: 2.5
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No