Information card for entry 8100393

Structure parameters

• Common name: 5,19-Bis(acetyloxy)-13-deoxy-10-deoxy- 20-(ethylthio)-2,20-dihydro, (2α,5β,19R)-enmain
• Formula: C28 H38 O10 S
• Calculated formula: C28 H38 O10 S
• SMILES: S(C[C@@H]1[C@@H]2C[C@@H](OC(=O)C)[C@H]3[C@@]45[C@@H](C(CC[C@@H]4OC(=O)[C@]3([C@@H]2OC(=O)C)C1=O)(C)C)[C@@H](OC5)OC(=O)C)CC
• Title of publication: Crystal structure of 5,19-bis(acetyloxy)-13-deoxy- 10-deoxy-20-(ethylthio)- 2,20-dihydro-(2α,5β,19R)-enmein, C~28~H~38~O~10~S
• Authors of publication: Shi, Hao; Guo, Yue-Wei; Yu, Jia-Ling; Sun, Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 3
• Pages of publication: 328 - 330
• a: 9.1243 ± 0.0006 Å
• b: 9.3896 ± 0.0007 Å
• c: 33.962 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2909.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No