Information card for entry 2235869

Structure parameters

• Common name: trans-4-fluoroproline
• Chemical name: (2<i>S</i>,4<i>R</i>)-4-Fluoropyrrolidinium-2-carboxylate
• Formula: C5 H8 F N O2
• Calculated formula: C5 H8 F N O2
• SMILES: F[C@H]1C[NH2+][C@H](C(=O)[O-])C1
• Title of publication: (2<i>S</i>,4<i>R</i>)-4-Fluoropyrrolidinium-2-carboxylate
• Authors of publication: Hobart Jr, David B.; Merola, Joseph S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2490
• a: 7.653 ± 0.0006 Å
• b: 8.4128 ± 0.0006 Å
• c: 8.6286 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 555.54 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes