Information card for entry 4024088

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: C1(=O)[C@]2([C@H]([C@]2(C(=O)N1C)c1ccccc1)c1ccccc1)C.C1(=O)[C@@]2([C@@H]([C@@]2(C(=O)N1C)c1ccccc1)c1ccccc1)C
• Title of publication: The Aza-Type-B Photochemical Rearrangement: The Role of a Second Carbonyl in Heterocyclic Photochemistry. Mechanistic and Exploratory Organic Photochemistry
• Authors of publication: Howard E. Zimmerman; Oleg D. Mitkin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6091 - 6096
• a: 8.8222 ± 0.0014 Å
• b: 32.448 ± 0.005 Å
• c: 10.488 ± 0.0016 Å
• α: 90°
• β: 90.097 ± 0.002°
• γ: 90°
• Cell volume: 3002.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No