Information card for entry 4032813

Structure parameters

• Formula: C12 H15 N O
• Calculated formula: C12 H15 N O
• SMILES: O=C1c2n(ccc2)[C@H]2[C@@H]1C[C@@H](CC2)C.O=C1c2n(ccc2)[C@@H]2[C@H]1C[C@H](CC2)C
• Title of publication: An Unconventional Redox Cross Claisen Condensation-Aromatization of 4-Hydroxyprolines with Ketones.
• Authors of publication: Tang, Mi; Sun, Rengwei; Li, Hao; Yu, Xinhong; Wang, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8419 - 8425
• a: 10.5537 ± 0.0016 Å
• b: 8.9576 ± 0.0013 Å
• c: 11.7956 ± 0.0019 Å
• α: 90°
• β: 113.549 ± 0.003°
• γ: 90°
• Cell volume: 1022.2 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0734
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No