Information card for entry 4027147

Structure parameters

• Formula: C21 H23 N5 O2
• Calculated formula: C21 H23 N5 O2
• 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: 7.4432 ± 0.0001 Å
• b: 10.8946 ± 0.0002 Å
• c: 12.6718 ± 0.0003 Å
• α: 75.427 ± 0.001°
• β: 79.65 ± 0.001°
• γ: 86.204 ± 0.001°
• Cell volume: 978.09 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No