Information card for entry 7152384

Structure parameters

• Formula: C27 H46 O2
• Calculated formula: C27 H46 O2
• SMILES: C1C[C@H](O)C[C@@H]2CCC3=C4[C@](CC[C@@H]3[C@@]12C)([C@H](CC4)[C@H](C)CCC[C@@H](CO)C)C
• Title of publication: Stereoselective synthesis and hormonal activity of novel dafachronic acids and naturally occurring steroids isolated from corals.
• Authors of publication: Saini, Ratni; Boland, Sebastian; Kataeva, Olga; Schmidt, Arndt W.; Kurzchalia, Teymuras V.; Knölker, Hans-Joachim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4159 - 4163
• a: 11.0257 ± 0.0006 Å
• b: 7.5583 ± 0.0004 Å
• c: 14.7907 ± 0.0009 Å
• α: 90°
• β: 95.487 ± 0.004°
• γ: 90°
• Cell volume: 1226.94 ± 0.12 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 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 all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No