Information card for entry 7248795

Structure parameters

• Chemical name: L-Analyl-glycyl-glycine monohydrate
• Formula: C7 H15 N3 O5
• Calculated formula: C7 H15 N3 O5
• Title of publication: NMR-guided refinement of crystal structures using 15N chemical shift tensors
• Authors of publication: Toomey, Ryan; Wang, Luther; Heider, Emily C.; Hartman, Joshua D.; Nichols, Alexander J.; Myles, Dean A. A.; Gardberg, Anna S.; McIntyre, Garry J.; Zeller, Matthias; Mehta, Manish A.; Harper, James K.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 3289 - 3302
• a: 7.8012 ± 0.0003 Å
• b: 5.3813 ± 0.0002 Å
• c: 12.1746 ± 0.0004 Å
• α: 90°
• β: 102.724 ± 0.0011°
• γ: 90°
• Cell volume: 498.55 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No