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Information card for entry 2235869
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| Coordinates | 2235869.cif |
|---|---|
| Structure factors | 2235869.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235869.cif 2235869.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235869.cif 2235869.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235869.cif 2235869.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235869.cif 2235869.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235869.cif 2235869.hkl |
| 65944 | 2012-09-06 | cif/ Adding structures of 2235869 via cif-deposit CGI script. |
2235869.cif |
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Users of the data should acknowledge the original authors of the
structural data.