Information card for entry 2000533

Structure parameters

• Formula: C24 H36 O6
• Calculated formula: C24 H36 O6
• SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C.O
• Title of publication: Structures of two bufadienolides: telocinobufagin (3β,5β-dihydroxy-5β,14β-bufa-20,22-dienolide) monohydrate and 14α-artebufogenin (3β-hydroxy-15-oxo-5β,14α-bufa-20,22-dienolide)
• Authors of publication: Argay, G.; Kálmán, A.; Ribár, B.; Živanov-Stakic, D.; Vladimirov, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 10
• Pages of publication: 1823 - 1827
• a: 14.348 ± 0.004 Å
• b: 13.086 ± 0.004 Å
• c: 11.851 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2225.1 ± 1 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.079
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: X-rayMoKalphamean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No