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Information card for entry 2018387
Preview
| Coordinates | 2018387.cif |
|---|---|
| Structure factors | 2018387.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Hydantoin-5-acetic acid |
|---|---|
| Chemical name | 2-(2,5-dioxoimidazolidin-4-yl)acetic acid |
| Formula | C5 H6 N2 O4 |
| Calculated formula | C5 H6 N2 O4 |
| SMILES | N1C(=O)NC(=O)[C@H]1CC(=O)O |
| Title of publication | Conformational studies of hydantoin-5-acetic acid and orotic acid |
| Authors of publication | Gerhardt, Valeska; Tutughamiarso, Maya; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o92 - o98 |
| a | 7.6148 ± 0.0005 Å |
| b | 8.5592 ± 0.0006 Å |
| c | 9.3406 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 608.79 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0537 |
| Weighted residual factors for all reflections included in the refinement | 0.055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018387.cif 2018387.hkl |
| 180852 | 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 2/01/83. |
2018387.cif 2018387.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. |
2018387.cif 2018387.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018387.cif 2018387.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. | 2018387.cif 2018387.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018387.cif 2018387.hkl |
| 38431 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018387, 2018388, 2018389, 2018390 via cif-deposit CGI script. |
2018387.cif |
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