Information card for entry 1574270

Structure parameters

• Formula: C11 H15 N O4
• Calculated formula: C11 H15 N O4
• SMILES: Oc1c(cc(N(=O)=O)cc1C(C)(C)C)CO
• Title of publication: Relationship between interaction geometry and cooperativity measured in H-bonded networks of hydroxyl groups
• Authors of publication: Trevisan, Lucia; Bond, Andrew D.; Hunter, Christopher A.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 7418 - 7423
• a: 13.7547 ± 0.0006 Å
• b: 19.2286 ± 0.0009 Å
• c: 8.4326 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.28 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No