Information card for entry 1547033

Structure parameters

• Formula: C16 H21 O4
• Calculated formula: C16 H21 O4
• SMILES: C#CC[C@@]1(C(=O)CC[C@@H]([C@]21CCCC2=O)OCOC)C.C#CC[C@]1(C(=O)CC[C@H]([C@@]21CCCC2=O)OCOC)C
• Title of publication: Construction of the [6,5,7,5] Tetracyclic Core of Calyciphylline A Type Alkaloids via a Tandem Semipinacol Rearrangement/Nicholas Reaction.
• Authors of publication: Shao, Hui; Bao, Wen; Jing, Ze-Ran; Wang, Yun-Peng; Zhang, Fu-Min; Wang, Shao-Hua; Tu, Yong-Qiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4648 - 4651
• a: 14.4398 ± 0.0005 Å
• b: 8.7058 ± 0.0003 Å
• c: 23.2532 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.16 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No