Information card for entry 2100872

Structure parameters

• Formula: C19 H32 O3
• Calculated formula: C19 H31 O3
• SMILES: O[C@H]1CC[C@]2(C(C1)=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C.O
• Title of publication: Novel observations on the `main-part' isostructuralism exhibited by various steroid molecules: structures of 5-androstene-3β,17β-diol monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
• Authors of publication: Kálmán, A.; Argay, G.; Zivanov-Stakić, D.; Vladimirov, S.; Ribár, B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 812 - 819
• a: 6.25 ± 0.001 Å
• b: 12.143 ± 0.001 Å
• c: 23.44 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1778.9 ± 0.4 ų
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No