Information card for entry 4125742

Structure parameters

• Formula: C17 H21 N O
• Calculated formula: C17 H21 N O
• SMILES: O=C1N2c3c(cccc3CC[C@H]3[C@@H]2[C@@H](C1(C)C)C3)C
• Title of publication: Transposed Paternò-Büchi Reaction.
• Authors of publication: Kumarasamy, Elango; Raghunathan, Ramya; Kandappa, Sunil Kumar; Sreenithya, A.; Jockusch, Steffen; Sunoj, Raghavan B.; Sivaguru, J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 655 - 662
• a: 8.5255 ± 0.0002 Å
• b: 12.7647 ± 0.0004 Å
• c: 13.2058 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1437.13 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No