Information card for entry 2211353

Structure parameters

• Chemical name: (S)-N-(1H-Tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide dihydrate
• Formula: C7 H16 N6 O3
• Calculated formula: C7 H16 N6 O3
• SMILES: N1[C@@H](CCC1)C(=O)NCc1nnn[nH]1.O.O
• Title of publication: (<i>S</i>)-<i>N</i>-(1<i>H</i>-Tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide dihydrate
• Authors of publication: Zheng, Ji-Fu; Zhang, Suo-Qin; Wang, Li; Yang, Song-Tao; Li, Yao-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5927 - o5928
• a: 9.2217 ± 0.0008 Å
• b: 12.0008 ± 0.0011 Å
• c: 10.2391 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.14 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes