Information card for entry 4027146

Structure parameters

• Formula: C19 H20 N4 O
• Calculated formula: C19 H20 N4 O
• SMILES: O=C(NN(C)C)c1c(c2nn(c(c2)c2ccccc2)C)cccc1
• Title of publication: Synthesis of 4-Substituted Chlorophthalazines, Dihydrobenzoazepinediones, 2-Pyrazolylbenzoic Acid, and 2-Pyrazolylbenzohydrazide via 3-Substituted 3-Hydroxyisoindolin-1-ones
• Authors of publication: Hanh Nho Nguyen; Victor J. Cee; Holly L. Deak; Bingfan Du; Kathleen Panter Faber; Hakan Gunaydin; Brian L. Hodous; Steven L. Hollis; Paul H. Krolikowski; Philip R. Olivieri; Vinod F. Patel; Karina Romero; Laurie B. Schenkel; Stephanie D. Geuns-Meyer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3887 - 3906
• a: 8.0539 ± 0.0004 Å
• b: 12.8886 ± 0.0006 Å
• c: 17.1903 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1784.41 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No