Information card for entry 7247955

Structure parameters

• Formula: C8 H15 N3 O4
• Calculated formula: C8 H15 N3 O4
• SMILES: O=C(N)CC[C@H](NC(=O)[C@@H]([NH3+])C)C(=O)[O-]
• Title of publication: Discovery and exploration of new solid forms of dipeptide: l-alanyl-l-glutamine
• Authors of publication: Fu, Jinqiu; Cai, Mengyang; Shi, Yuzhong; Hou, Yihang; Guo, Rongxi; Wang, Chiyi; Zhao, Jingjing; Zhuang, Wei; Ying, Hanjie; Yang, Pengpeng; Zhang, Keke
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 943 - 950
• a: 5.024 ± 0.0001 Å
• b: 8.6623 ± 0.0003 Å
• c: 14.2346 ± 0.0009 Å
• α: 96.682 ± 0.004°
• β: 95.901 ± 0.004°
• γ: 106.738 ± 0.003°
• Cell volume: 583.12 ± 0.05 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No