Information card for entry 2000534

Structure parameters

• Formula: C24 H32 O4
• Calculated formula: C24 H32 O4
• SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C
• 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: 7.92 ± 0.001 Å
• b: 11.507 ± 0.001 Å
• c: 22.519 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.3 ± 0.4 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: 0.069
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 0.68
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: X-rayCu-Kalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No