Information card for entry 1504559

Structure parameters

• Formula: C9 H8 Cl N3 O
• Calculated formula: C9 H8 Cl N3 O
• SMILES: Clc1ccc(cc1)C(=O)CCN=N#N
• Title of publication: Orbital-Overlap control in the solid-state reactivity of beta-azido-propiophenones: selective formation of cis-azo-dimers.
• Authors of publication: Sankaranarayanan, Jagadis; Bort, Lauren N.; Mandel, Sarah M.; Chen, Ping; Krause, Jeanette A.; Brooks, Elwood E.; Tsang, Pearl; Gudmundsdottir, Anna D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 937 - 940
• a: 3.8979 ± 0.0003 Å
• b: 8.6911 ± 0.0007 Å
• c: 13.8933 ± 0.0011 Å
• α: 94.795 ± 0.002°
• β: 94.495 ± 0.002°
• γ: 95.972 ± 0.002°
• Cell volume: 464.67 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No