Information card for entry 1503997

Structure parameters

• Formula: C33 H35 Cl O11
• Calculated formula: C33 H35 Cl O11
• SMILES: Cl[C@]12[C@](C[C@@](C=C2OC)([C@@]2(OC(=O)c3c(O)cc(cc3O2)C)C1=O)C(=O)OC)(C=C=C1C[C@H](O)[C@@H]2O[C@@]2([C@@H]1O)CC=C(C)C)C
• Title of publication: Chloropestolide A, an antitumor metabolite with an unprecedented spiroketal skeleton from Pestalotiopsis fici.
• Authors of publication: Liu, Ling; Li, Yan; Liu, Shuchun; Zheng, Zhihui; Chen, Xulin; Zhang, Hua; Guo, Liangdong; Che, Yongsheng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2836 - 2839
• a: 11.528 ± 0.002 Å
• b: 16.331 ± 0.003 Å
• c: 16.484 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3103.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No