Information card for entry 7228945

Structure parameters

• Chemical name: MSJ42-11
• Formula: C14 H23 N O2
• Calculated formula: C14 H23 N O2
• SMILES: O[C@@]1(CC[C@H]2C(C)(C)C[C@@H]2N2C(=O)CC[C@@H]12)C
• Title of publication: Exploring sesquiterpene alkaloid-like scaffolds via Beckmann-transannular remodelling of beta-caryophyllene
• Authors of publication: Ma, Shuang-Jiang; Yu, Jie; Fan, Hua-Fang; Li, Zi-Han; Zhang, An-Ling; Zhang, Qiang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 64
• Pages of publication: 40510
• a: 8.1257 ± 0.0008 Å
• b: 10.335 ± 0.001 Å
• c: 16.0543 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.2 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 296.15 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: 0.0422
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No