Information card for entry 1518457

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: [C@]12([C@H]([C@@H]3[C@H](C[C@@]3(C[C@H]1CC(C2)(C)C)C)OC(=O)c1ccccc1)O)O
• 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: 6.2688 ± 0.0001 Å
• b: 16.308 ± 0.0001 Å
• c: 18.2849 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.29 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0257
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No