Information card for entry 7247954

Structure parameters

• Formula: C10 H21 N3 O5 S
• Calculated formula: C10 H21 N3 O5 S
• 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: 4.9438 ± 0.0001 Å
• b: 17.0476 ± 0.0003 Å
• c: 8.7107 ± 0.0002 Å
• α: 90°
• β: 105.326 ± 0.002°
• γ: 90°
• Cell volume: 708.03 ± 0.03 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No