Information card for entry 2100236

Structure parameters

• Chemical name: 2-Oxo-1-phenyl-1,2,3,6-tetrahydro[1,4]diazepino[6,5-b]indole- 4-oxide
• Formula: C17 H13 N3 O2
• Calculated formula: C17 H13 N3 O2
• SMILES: c12ccccc1[nH]c1c2N(C(=O)CN(=C1)=O)c1ccccc1
• Title of publication: Structural characterization of [1,4]diazepino[6,5-<i>b</i>]indoles by powder diffraction
• Authors of publication: Ryabova, Svetlana Yu.; Rastorgueva, Nina A.; Sonneveld, Eduard J.; Peschar, Rene; Schenk, Henk; Tafeenko, Viktor A.; Aslanov, Leonid A.; Chernyshev, Vladimir V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 192 - 199
• a: 23.97 ± 0.02 Å
• b: 10.609 ± 0.008 Å
• c: 5.457 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1387.7 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 2.946
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No