Information card for entry 1513112

Structure parameters

• Formula: C22 H31 Cl O6
• Calculated formula: C22 H31 Cl O6
• SMILES: Cl[C@@]12CC[C@@]3(O[C@@H]([C@H](O)C=C(C(=O)C[C@@H](OC1=O)[C@@H](CCC)C2=O)C)[C@H](C3)C)C
• Title of publication: Akaeolide, a carbocyclic polyketide from marine-derived streptomyces.
• Authors of publication: Igarashi, Yasuhiro; Zhou, Tao; Sato, Seizo; Matsumoto, Takashi; Yu, Linkai; Oku, Naoya
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5678 - 5681
• a: 9.5078 ± 0.0002 Å
• b: 10.0045 ± 0.0003 Å
• c: 22.4594 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.36 ± 0.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No