Information card for entry 7107604

Structure parameters

• Formula: C41.75 H47.5 O8
• Calculated formula: C41.75 H47.5 O8
• SMILES: O.O1[C@@]2(C3=C(O[C@@H]2Oc2c1c1C[C@@]45O[C@H](c1cc2C(C)C)C[C@H]5C(CCC4)(C)C)c1c(c2cccc(C)c2cc1)[C@@](O)(C3=O)CC(=O)C)C.OC
• Title of publication: Przewalskone: a cytotoxic adduct of a danshenol type terpenoid and an icetexane diterpenoid via hetero-Diels-Alder reaction from Salvia przewalskii
• Authors of publication: Gang Xu; Xing-Wei Yang; Chun-Yan Wu; Xiao-Nian Li; Jia Su; Xu Deng; Yan Li; Hong-Bo Qin; Li-Xin Yang; Qin-Shi Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4438
• a: 23.5849 ± 0.0006 Å
• b: 11.4526 ± 0.0003 Å
• c: 26.7997 ± 0.0008 Å
• α: 90°
• β: 93.476 ± 0.002°
• γ: 90°
• Cell volume: 7225.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No