Information card for entry 7113811

Structure parameters

• Common name: Chainin-p-bromobenzenesulfonate
• Formula: C40 H61 Br O13 S
• Calculated formula: C40 H56 Br O13 S
• SMILES: Brc1ccc(S(=O)(=O)O[C@@H]2C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](C(=O)O[C@@H]([C@@H](O)C=CC=CC=CC=CC=C([C@@H](O)C2)C)C)CCCC)cc1.OC
• Title of publication: Concerted interaction between conjugated double bond CHs and multiple OHs in polyene macrolide antibiotic chainin: weak =C–H⋯O interactions responsible for intrinsic molecular assembly
• Authors of publication: In, Yasuko; Ohishi, Hirofumi; Ishida, Toshimasa; Igarashi, Yasuhiro
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 1692 - 1693
• a: 9.5892 ± 0.0014 Å
• b: 17.72 ± 0.003 Å
• c: 26.227 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4456.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1852
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103741
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No