Information card for entry 7102970

Structure parameters

• Formula: C49 H72 O3
• Calculated formula: C49 H72 O3
• SMILES: C1=C2[C@@](CCC1=O)(C)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)[C@H](CC2)[C@H](C)[C@H]([C@@H]1CC[C@]2(C)[C@@H](C1(C)C)CC[C@@]1(C)[C@H]2CCc2c1cccc2)O[C@@H](C)CC(=O)C
• Title of publication: Bio-inspired polyene cyclization: synthesis of tetracyclic terpenoids promoted by steroidal acetal-SnCl4.
• Authors of publication: Zhao, Yu-Jun; Loh, Teck-Peng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1434 - 1436
• a: 11.7545 ± 0.0003 Å
• b: 14.9209 ± 0.0004 Å
• c: 23.9958 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4208.57 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No