Information card for entry 4036364

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: C1(=NCC(=C)OC(=C1)c1ccccc1)c1ccccc1
• Title of publication: Gold-Catalyzed Intramolecular Cyclization of N-Propargylic β-Enaminones for the Synthesis of 1,4-Oxazepine Derivatives.
• Authors of publication: Goutham, Kommuru; Ashok Kumar, Desamala; Suresh, Surisetti; Sridhar, Balasubramanian; Narender, Ravirala; Karunakar, Galla V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11162 - 11168
• a: 6.0142 ± 0.0008 Å
• b: 8.9088 ± 0.0011 Å
• c: 26.237 ± 0.003 Å
• α: 90°
• β: 94.181 ± 0.002°
• γ: 90°
• Cell volume: 1402 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No