Information card for entry 1547035

Structure parameters

• Formula: C16 H22 O4
• Calculated formula: C16 H22 O4
• SMILES: O=C1[C@]([C@@]2([C@H](OCOC)CC1)C(=O)CCC2)(CC#C)C.O=C1[C@@]([C@]2([C@@H](OCOC)CC1)C(=O)CCC2)(CC#C)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: 10.7343 ± 0.0009 Å
• b: 13.3055 ± 0.0008 Å
• c: 11.7856 ± 0.0011 Å
• α: 90°
• β: 114.177 ± 0.01°
• γ: 90°
• Cell volume: 1535.6 ± 0.2 ų
• Cell temperature: 292.53 ± 0.1 K
• Ambient diffraction temperature: 292.53 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.1323
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No