Information card for entry 1544943

Structure parameters

• Formula: C28 H24 N2 O2
• Calculated formula: C28 H24 N2 O2
• SMILES: c12ccccc1C(=O)/C(C(=C)CO2)=C(\NCCc1c[nH]c2ccccc12)c1ccccc1
• Title of publication: Gold-Catalyzed Intramolecular Regioselective 7-exo-dig Cyclization To Access 3-Methylene-3,4-dihydrobenzo[b]oxepinones.
• Authors of publication: Mangina, N. S. V. M. Rao; Kadiyala, Veerabhushanam; Guduru, Ravinder; Goutham, Kommuru; Sridhar, Balasubramanian; Karunakar, Galla V.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 282 - 285
• a: 18.542 ± 0.0009 Å
• b: 8.149 ± 0.0004 Å
• c: 16.428 ± 0.001 Å
• α: 90°
• β: 112.296 ± 0.001°
• γ: 90°
• Cell volume: 2296.7 ± 0.2 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: 0.0937
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No