Information card for entry 7215778

Structure parameters

• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: c1(ccccc1)[C@H]1C(=NO[C@@]2([C@@H]1CCCC2)O)C#N.c1(ccccc1)[C@@H]1C(=NO[C@]2([C@H]1CCCC2)O)C#N
• Title of publication: Catalyst- and solvent-free conditions as an environmentally benign approach to 4-aryl-3-cyano-hexahydro-4H-1,2-benzoxazine-2-oxides
• Authors of publication: Bellachioma, Gianfranco; Castrica, Luca; Fringuelli, Francesco; Pizzo, Ferdinando; Vaccaro, Luigi
• Journal of publication: Green Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 327
• a: 14.092 ± 0.003 Å
• b: 8.462 ± 0.003 Å
• c: 11.276 ± 0.003 Å
• α: 90°
• β: 96.819 ± 0.016°
• γ: 90°
• Cell volume: 1335.1 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1538
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No