Information card for entry 7150065

Structure parameters

• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• Title of publication: Solution and solid state structure and tautomerism of azo coupled enaminone derivatives of benzoylacetone.
• Authors of publication: Simůnek, Petr; Bertolasi, Valerio; Pesková, Markéta; Machácek, Vladimír; Lycka, Antonín
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 1217 - 1226
• a: 5.7502 ± 0.0001 Å
• b: 29.873 ± 0.001 Å
• c: 9.1184 ± 0.0003 Å
• α: 90°
• β: 101.11 ± 0.002°
• γ: 90°
• Cell volume: 1536.97 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No