Information card for entry 2310134

Structure parameters

• Formula: C7 H13 N O5
• Calculated formula: C7 H13 N O5
• SMILES: O[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O.O
• Title of publication: On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model
• Authors of publication: Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 309 - 316
• a: 9.9026 ± 0.0002 Å
• b: 9.2485 ± 0.0002 Å
• c: 10.1662 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 931.06 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.057
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 2.809
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No