Information card for entry 4024108

Structure parameters

• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: O=C(c1ccccc1)CC(N=N#N)c1ccccc1
• Title of publication: Photoinduced C-N Bond Cleavage in 2-Azido-1,3-diphenyl-propan-1-one Derivatives: Photorelease of Hydrazoic Acid
• Authors of publication: Rodney F. Klima; Abhijit V. Jadhav; Pradeep N. D. Singh; Mingxin Chang; Christine Vanos; Jagadis Sankaranarayanan; Mai Vu; Nazarin Ibrahim; Elaine Ross; Shaun McCloskey; Rajesh S. Murthy; Jeanette A. Krause; Bruce S. Ault; Anna D. Gudmundsdóttir
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6372 - 6381
• a: 10.7003 ± 0.0017 Å
• b: 14.395 ± 0.002 Å
• c: 8.1812 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No