Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238352
Preview
| Coordinates | 2238352.cif |
|---|---|
| Structure factors | 2238352.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (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 2/23/83. |
2238352.cif 2238352.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. |
2238352.cif 2238352.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238352.cif 2238352.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238352.cif 2238352.hkl |
| 88193 | 2013-09-04 | cif/ Adding structures of 2238352 via cif-deposit CGI script. |
2238352.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.