Information card for entry 2100871

Structure parameters

• Formula: C46 H66 O8
• Calculated formula: C46 H66 O8
• SMILES: O=C1OCC(=C1)[C@H]1C[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)O)O2.O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)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: 7.29 ± 0.003 Å
• b: 14.817 ± 0.007 Å
• c: 18.52 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90.35 ± 0.05°
• Cell volume: 2000.4 ± 1.3 ų
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No