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Information card for entry 2019124
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| Coordinates | 2019124.cif |
|---|---|
| Structure factors | 2019124.hkl |
| Original IUCr paper | HTML |
| Common name | L-Norvalyl-L-phenylalanine |
|---|---|
| Chemical name | (<i>S</i>)-2-[(<i>S</i>)-2-Aminopentanamido]-3-phenylpropanoic acid dihydrate |
| Formula | C14 H24 N2 O5 |
| Calculated formula | C14 H24 N2 O5 |
| SMILES | O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]([NH3+])CCC.O.O |
| Title of publication | <i>N</i>-(<small>L</small>-2-Aminopentanoyl)-<small>L</small>-phenylalanine dihydrate, a hydrophobic dipeptide with a nonproteinogenic residue |
| Authors of publication | Görbitz, Carl Henrik; Yadav, Vitthal N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1067 - 1069 |
| a | 5.6223 ± 0.0009 Å |
| b | 8.2012 ± 0.0012 Å |
| c | 33.573 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1548 ± 0.4 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0919 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019124.cif 2019124.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019124.cif 2019124.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019124.cif 2019124.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019124.cif 2019124.hkl |
| 88602 | 2013-10-02 | cif/ Adding structures of 2019124 via cif-deposit CGI script. |
2019124.cif |
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Users of the data should acknowledge the original authors of the
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