Information card for entry 7150511

Structure parameters

• Common name: 4-Methyl-dihydro-1,3,4-benzotriazepin-5-ones
• Chemical name: 4-Methyl-dihydro-1,3,4-benzotriazepin-5-ones
• Formula: C9 H9 N3 O
• Calculated formula: C9 H9 N3 O
• SMILES: O=C1N(N=CNc2c1cccc2)C
• Title of publication: Investigations on the structure of 4-methyldihydro-1,3,4-benzotriazepin-5-ones. Tautomer reassignment
• Authors of publication: Zahra, Jalal A.; El-Abadelah, Mustafa M.; Nazer, Musa Z.; Ebraheem, Kais A. K.; Boese, Roland
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 10
• Pages of publication: 1798
• a: 16.906 ± 0.008 Å
• b: 14.087 ± 0.007 Å
• c: 7.001 ± 0.004 Å
• α: 90°
• β: 90.368 ± 0.01°
• γ: 90°
• Cell volume: 1667.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No