Information card for entry 4517988

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1N2c3c([C@H]4[C@@H]2[C@H](C4)CC1)cccc3.O=C1N2c3c([C@@H]4[C@H]2[C@@H](C4)CC1)cccc3
• Title of publication: Photocatalytic Intramolecular [2 + 2] Cycloaddition of Indole Derivatives via Energy Transfer: A Method for Late-Stage Skeletal Transformation
• Authors of publication: Zhang, Zhijie; Yi, Dong; Zhang, Min; Wei, Jun; Lu, Ji; Yang, Lin; Wang, Jun; Hao, Na; Pan, Xianchao; Zhang, Shiqi; Wei, Siping; Fu, Qiang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 10149 - 10156
• a: 8.31074 ± 0.00018 Å
• b: 13.9007 ± 0.0003 Å
• c: 8.8665 ± 0.0002 Å
• α: 90°
• β: 96.992 ± 0.002°
• γ: 90°
• Cell volume: 1016.69 ± 0.04 ų
• Cell temperature: 289.9 ± 0.8 K
• Ambient diffraction temperature: 289.9 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No