Information card for entry 1513564

Structure parameters

• Formula: C20 H27.5 O4
• Calculated formula: C20 H27.5 O4
• SMILES: O=C1[C@@]23[C@@H](C[C@@H](C1=C)CC2)[C@@]1(COC3=O)[C@@H](C(CCC1)(C)C)CO.O1C[C@@]2([C@@H]3[C@]4(C(=O)C(=C)[C@@H](C3)CC4)C1=O)[C@H](C(CCC2)(C)C)CO
• 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: 7.0862 ± 0.0004 Å
• b: 24.1874 ± 0.0017 Å
• c: 20.3324 ± 0.0013 Å
• α: 90°
• β: 94.376 ± 0.006°
• γ: 90°
• Cell volume: 3474.7 ± 0.4 ų
• Cell temperature: 294.7 ± 0.3 K
• Ambient diffraction temperature: 294.7 ± 0.3 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: 0.1554
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No