Information card for entry 1513562

Structure parameters

• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: COC(=O)[C@@]12CCCC([C@H]2C(=O)OC1)(C)C.COC(=O)[C@]12CCCC([C@@H]2C(=O)OC1)(C)C
• Title of publication: Total synthesis of (±)-sculponeatin N.
• Authors of publication: Pan, Zhiqiang; Zheng, Cunying; Wang, Hongyu; Chen, Yanhe; Li, Yun; Cheng, Bin; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 216 - 219
• a: 9.5712 ± 0.0008 Å
• b: 11.3652 ± 0.0009 Å
• c: 18.3894 ± 0.0013 Å
• α: 72.646 ± 0.007°
• β: 84.919 ± 0.007°
• γ: 72.923 ± 0.007°
• Cell volume: 1825.1 ± 0.3 ų
• Cell temperature: 294.5 ± 0.6 K
• Ambient diffraction temperature: 294.5 ± 0.6 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.3268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.427
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No