Information card for entry 2205627

Structure parameters

• Chemical name: (2S)-1-(2-Hydroxy-1-naphthylmethyl)pyrrolidinio-2-carboxylate
• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: [NH+]1([C@H](C(=O)[O-])CCC1)Cc1c(O)ccc2c1cccc2
• Title of publication: <i>N</i>-(2-Hydroxy-1-naphthylmethyl)-(<i>S</i>)-proline
• Authors of publication: Dong, Chuan-Ming; Chen, Li-Gong; Duan, Xue-Min; Shu, Xue-Gui; Zeng, Tao; Li, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o960 - o961
• a: 5.8037 ± 0.0007 Å
• b: 12.0508 ± 0.0015 Å
• c: 20.16 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410 ± 0.3 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: 0.0661
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes