Information card for entry 2238352

Structure parameters

• Chemical name: <i>N</i>-<i>tert</i>-Butoxycarbonyl-α-(2-fluorobenzyl)-<i>L</i>-proline
• Formula: C17 H22 F N O4
• Calculated formula: C17 H22 F N O4
• SMILES: O=C(N1CCC[C@@]1(Cc1ccccc1F)C(=O)O)OC(C)(C)C
• Title of publication: <i>N</i>-<i>tert</i>-Butoxycarbonyl-α-(2-fluorobenzyl)-<small>L</small>-proline
• Authors of publication: Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1297
• a: 10.4777 ± 0.0001 Å
• b: 12.4283 ± 0.0002 Å
• c: 13.155 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.04 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0717
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes