Information card for entry 7228944

Structure parameters

• Chemical name: (3aR,5aR,7aS,E)-2,3a,6,6-tetramethyl-3a,4,5,5a,6,7,7a,9,10,10a-decahydro-8H-cyclobuta[6,7]cyclonona[1,2-d]oxazol-8-one oxime
• Formula: C16 H26 N2 O2
• Calculated formula: C16 H26 N2 O2
• SMILES: O1C(=N[C@]2([C@H]1CC/C(=N\O)[C@@H]1[C@H](C(C1)(C)C)CC2)C)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: 8.954 ± 0.0004 Å
• b: 8.9365 ± 0.0005 Å
• c: 10.4047 ± 0.0005 Å
• α: 90°
• β: 99.97 ± 0.003°
• γ: 90°
• Cell volume: 819.98 ± 0.07 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No