Information card for entry 7215777

Structure parameters

• Formula: C18 H24 N2 O3 Si
• Calculated formula: C18 H24 N2 O3 Si
• SMILES: c1(ccccc1)[C@H]1C(C#N)=N(O[C@]2([C@@H]1CCCC2)O[Si](C)(C)C)=O.c1(ccccc1)[C@@H]1C(C#N)=N(O[C@@]2([C@H]1CCCC2)O[Si](C)(C)C)=O
• 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: 9.893 ± 0.002 Å
• b: 10.366 ± 0.002 Å
• c: 10.379 ± 0.002 Å
• α: 102.062 ± 0.017°
• β: 105.681 ± 0.017°
• γ: 103.638 ± 0.017°
• Cell volume: 952.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2485
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No