Information card for entry 2008117

Structure parameters

• Common name: Scalarolide
• Chemical name: 12β-hydroxyscalar-17-en-20,19-olide
• Formula: C25 H38 O3
• Calculated formula: C25 H38 O3
• SMILES: O[C@@H]1C[C@H]2[C@@](CC[C@H]3C(CCC[C@]23C)(C)C)([C@H]2[C@]1(C1=C(CC2)COC1=O)C)C
• 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: 13.7343 ± 0.0002 Å
• b: 6.1274 ± 0.0002 Å
• c: 25.2459 ± 0.0007 Å
• α: 90°
• β: 92.277 ± 0.001°
• γ: 90°
• Cell volume: 2122.91 ± 0.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No