Information card for entry 7105925

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: c12ccccc1cc1C(=O)N(CCn21)C
• Title of publication: An Efficient and General Synthesis of Oxazino[4,3-a]indoles by A Cascade Addition-Cyclization Reaction of (1H-Indol-2-yl)methanols and Vinyl Sulfonium Salts
• Authors of publication: Jing An; Ning-Jie Chang; Li-Dong Song; Yu-Qin Jin; Ying Ma; Jia-Rong Chen; Wen-Jing Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1869
• a: 10.5035 ± 0.0012 Å
• b: 8.0361 ± 0.0009 Å
• c: 12.2743 ± 0.0014 Å
• α: 90°
• β: 98.375 ± 0.002°
• γ: 90°
• Cell volume: 1025 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No