Information card for entry 1508683

Structure parameters

• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: O=C1[C@]2(CCCC(=O)[C@H]2[C@@H](OC)C#Cc2ccccc2)CCC1.O=C1[C@@]2(CCCC(=O)[C@@H]2[C@H](OC)C#Cc2ccccc2)CCC1
• Title of publication: Tandem semipinacol-type 1,2-carbon migration/aldol reaction toward the construction of [5-6-7] all-carbon tricyclic core of Calyciphylline A-type alkaloids.
• Authors of publication: Yang, Ming; Wang, Lin; He, Zheng-He; Wang, Shao-Hua; Zhang, Shu-Yu; Tu, Yong-Qiang; Zhang, Fu-Min
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5114 - 5117
• a: 9.3 ± 0.04 Å
• b: 18.67 ± 0.08 Å
• c: 19.8 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3438 ± 2 ų
• Cell temperature: 239.05 ± 0.1 K
• Ambient diffraction temperature: 239.05 ± 0.1 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: 0.0839
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No