Information card for entry 2000401

Structure parameters

• Formula: C27 H40 O7
• Calculated formula: C27 H40 O7
• SMILES: CC(O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)=O
• Title of publication: Structure of 5β-pregnane-3α,6α,17α-triol triacetate
• Authors of publication: Grochulski, P.; Wawrzak, Z.; Gałdecki, Z.; Duax, W. L.; Strong, P. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 2247 - 2249
• a: 17.44 ± 0.005 Å
• b: 13.267 ± 0.001 Å
• c: 12.168 ± 0.002 Å
• α: 90°
• β: 110.49 ± 0.08°
• γ: 90°
• Cell volume: 2637.3 ± 1.6 ų
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No