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Information card for entry 2231337
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| Coordinates | 2231337.cif |
|---|---|
| Structure factors | 2231337.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | IB07 |
|---|---|
| Chemical name | (2<i>R</i>)-3-(1<i>H</i>-indol-3-yl)-2-(4-nitro-1,3-dioxoisoindolin- 2-yl)propanoic acid |
| Formula | C19 H13 N3 O6 |
| Calculated formula | C19 H13 N3 O6 |
| SMILES | C1(=O)c2c(cccc2C(=O)N1[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N(=O)=O |
| Title of publication | 4-Nitro-<i>N</i>-phthalyl-<small>L</small>-tryptophan |
| Authors of publication | Tilborg, Anaelle; Boittiaux, Irving; Norberg, Bernadette; Lambert, Didier; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2116 |
| a | 7.0569 ± 0.0003 Å |
| b | 15.5302 ± 0.0008 Å |
| c | 7.6947 ± 0.0004 Å |
| α | 90° |
| β | 95.415 ± 0.004° |
| γ | 90° |
| Cell volume | 839.54 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231337.cif 2231337.hkl |
| 181235 | 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 2/23/13. |
2231337.cif 2231337.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. |
2231337.cif 2231337.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231337.cif 2231337.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. | 2231337.cif 2231337.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231337.cif 2231337.hkl |
| 27254 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231337 via cif-deposit CGI script. |
2231337.cif |
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Users of the data should acknowledge the original authors of the
structural data.