Information card for entry 4024137

Structure parameters

• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: O=C1N2N(CC=C(CCC1)C2)c1ccccc1
• Title of publication: Intramolecular N-Acylazo Diels-Alder Reaction: Regio- and Stereoselective Synthesis of Bridgehead Bicyclic 1,2-Diazines
• Authors of publication: Claudia L. Molina; Chun P. Chow; Kenneth J. Shea
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6816 - 6823
• a: 9.1592 ± 0.0004 Å
• b: 10.477 ± 0.0004 Å
• c: 12.342 ± 0.0005 Å
• α: 90°
• β: 90.81 ± 0.001°
• γ: 90°
• Cell volume: 1184.23 ± 0.08 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No