Information card for entry 7113810

Structure parameters

• Common name: Chainin
• Formula: C33 H54 O10
• Calculated formula: C33 H54 O10
• SMILES: O=C1O[C@@H]([C@@H](O)C=CC=CC=CC=CC=C([C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H]1CCCC)C)C
• 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: 8.9524 ± 0.001 Å
• b: 9.9659 ± 0.0012 Å
• c: 37.371 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.2 ± 0.7 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 2 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: 0.1642
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103740
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No