Information card for entry 7110202

Structure parameters

• Formula: C27 H48 N9 O19.5
• Calculated formula: C27 H39 N9 O19.5
• SMILES: [C@@H]12[C@@H]([C@H]([C@H]([C@@H](CO)O2)OCc2cn([C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)OCc3cn([C@H]4[C@@H]([C@H]([C@H]([C@@H](CO)O4)OCc4cn1nn4)O)O)nn3)O)O)nn2)O)O.O.O.O.O.O
• Title of publication: Reverse-CD mimics with flexible linkages offer adaptable cavity sizes for guest encapsulation
• Authors of publication: Atchutarao Pathigoolla; Kana M. Sureshan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 317
• a: 14.434 Å
• b: 14.233 Å
• c: 17.487 Å
• α: 90°
• β: 92.21°
• γ: 90°
• Cell volume: 3589.84 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No