Information card for entry 2005926

Structure parameters

• Chemical name: 9β-hydroxy-28-methoxy-11,28-dioxo-1,2-dinor-10α-18α-olean-12-en-3,10β-olide
• Formula: C29 H42 O6
• Calculated formula: C29 H42 O6
• SMILES: O=C1O[C@@]2([C@H](C1(C)C)CC[C@@]1([C@@]2(O)C(=O)C=C2[C@]1(CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)OC)C)C)C
• Title of publication: Triterpenoide. X. Über neue isomere Triterpenlactone
• Authors of publication: Gzella, A.; Zaprutko, L.; Wrzeciono, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 261 - 264
• a: 10.303 ± 0.001 Å
• b: 6.864 ± 0.001 Å
• c: 18.844 ± 0.001 Å
• α: 90°
• β: 90.88 ± 0.01°
• γ: 90°
• Cell volume: 1332.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.1398
• Weighted residual factors for significantly intense reflections: 0.1356
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No