Information card for entry 1514511

Structure parameters

• Formula: C28 H40 O6
• Calculated formula: C28 H40 O6
• SMILES: [C@@]12(C=C[C@H](C[C@@]1([C@@H]1[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@]([C@H]2CC(=C(C(=O)O2)C)C)(C)O)C)O1)O)O)C
• Title of publication: Withanolide A: synthesis and structural requirements for neurite outgrowth
• Authors of publication: Liffert, Raphael; Hoecker, Johannes; Jana, Chandan K.; Woods, Tom M.; Burch, Patrick; Jessen, Henning J.; Neuburger, Markus; Gademann, Karl
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 2851
• a: 11.3881 ± 0.001 Å
• b: 13.7611 ± 0.0013 Å
• c: 15.9461 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2499 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0593
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No