Information card for entry 2003251

Structure parameters

• Formula: C30 H50 O3
• Calculated formula: C30 H50 O3
• SMILES: OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1CC=C2[C@](C1=O)(C)CC[C@@H](C2)O)[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C
• Title of publication: 9,11-Secogorgost-5-en-9-one-3β,11-diol, a Marine Steroid from the Sea Whip <i>Pseudopterogorgia hummelinkii</i>
• Authors of publication: Schultz, L. W.; Clardy, J.; Lessinger, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 415 - 419
• a: 11.186 ± 0.001 Å
• b: 15.064 ± 0.003 Å
• c: 17.281 ± 0.005 Å
• α: 90°
• β: 103.9 ± 0.02°
• γ: 90°
• Cell volume: 2826.7 ± 1.1 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0674
• Goodness-of-fit parameter for significantly intense reflections: 1.1313
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No