Information card for entry 2008118

Structure parameters

• Common name: Scalarin
• Chemical name: 12α-acetoxy-19α-hydroxyscalar-19,20-olide methanol solvate
• Formula: C28 H44 O6
• Calculated formula: C28 H44 O6
• SMILES: O([C@H]1C[C@H]2[C@@](CC[C@H]3C(CCC[C@]23C)(C)C)([C@H]2[C@]1([C@@H]1C(=CC2)C(=O)O[C@H]1O)C)C)C(=O)C.OC
• Title of publication: Scalarolide and scalarin, sesterterpenes from Cacospongia and Ircinia sponges
• Authors of publication: Cambie, Richard C.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Yang, Xiao-Shuang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 112 - 114
• a: 6.3833 ± 0.0003 Å
• b: 10.9108 ± 0.0006 Å
• c: 37.2967 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.6 ± 0.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes