Information card for entry 1518456

Structure parameters

• Formula: C21 H28 O4 S
• Calculated formula: C21 H28 O4 S
• SMILES: C1=C[C@@]23[C@@H](OS(=O)(=O)c4ccc(cc4)C)[C@@H](O)[C@]1(C)C[C@H]2CC(C)(C)C3
• Title of publication: Chemoenzymatic Synthesis of the Enantiomer of 4,12-Dihydroxysterpurene, the Structure Assigned to a Metabolite Isolated from the Culture Broth of Stereum purpureum.
• Authors of publication: Lan, Ping; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 166 - 169
• a: 19.3925 ± 0.0007 Å
• b: 6.0017 ± 0.0001 Å
• c: 17.9993 ± 0.0006 Å
• α: 90°
• β: 107.635 ± 0.004°
• γ: 90°
• Cell volume: 1996.45 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0367
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No