Information card for entry 7055790

Structure parameters

• Formula: C5 H7 N3 O2
• Calculated formula: C5 H7 N3 O2
• Title of publication: Supramolecular homochiral helicity and zigzag hydrogen bonded chains in 1,2,4-triazole derived aminoester and aminoacid
• Authors of publication: Dîrtu, Marinela M.; Adarsh, N. N.; Naik, Anil D.; Robeyns, Koen; Garcia, Yann
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9025
• a: 9.7498 ± 0.0005 Å
• b: 10.711 ± 0.0004 Å
• c: 12.7361 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330.03 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No