Information card for entry 7151219

Structure parameters

• Formula: C21 H29 Br O4 S2
• Calculated formula: C21 H29 Br O4 S2
• SMILES: O1[C@@H](CCC[C@@]21CC1(C[C@H](O2)COCc2ccc(cc2)Br)SCCCS1)CO
• Title of publication: Chemical variation of natural product-like scaffolds: design and synthesis of spiroketal derivatives.
• Authors of publication: Zinzalla, Giovanna; Milroy, Lech-Gustav; Ley, Steven V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1977 - 2002
• a: 13.4354 ± 0.0004 Å
• b: 16.5257 ± 0.0006 Å
• c: 9.9835 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2216.63 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No