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Information card for entry 2018728
Preview
| Coordinates | 2018728.cif |
|---|---|
| Structure factors | 2018728.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [(4<i>S</i>)-2,2-dimethyl-4-(2-methylpropyl)- 5-oxoimidazolidin-3-ium-1-yl]acetate |
|---|---|
| Formula | C11 H20 N2 O3 |
| Calculated formula | C11 H20 N2 O3 |
| SMILES | N1(C([NH2+][C@H](C1=O)CC(C)C)(C)C)CC(=O)[O-] |
| Title of publication | <small>L</small>-Leucylglycine 0.67-hydrate and [(4<i>S</i>)-2,2-dimethyl-4-(2-methylpropyl)-5-oxoimidazolidin-3-ium-1-yl]acetate |
| Authors of publication | Kiyotani, Tamiko; Sugawara, Yoko |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o498 - o501 |
| a | 6.006 ± 0.0014 Å |
| b | 6.8782 ± 0.0018 Å |
| c | 7.9717 ± 0.0018 Å |
| α | 90.202 ± 0.011° |
| β | 98.272 ± 0.008° |
| γ | 107.193 ± 0.011° |
| Cell volume | 310.96 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.7107 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. |
2018728.cif 2018728.hkl |
| 180856 | 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 2/01/87. |
2018728.cif 2018728.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. |
2018728.cif 2018728.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018728.cif 2018728.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. | 2018728.cif 2018728.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018728.cif 2018728.hkl |
| 71329 | 2013-01-18 | cif/ Adding structures of 2018727, 2018728 via cif-deposit CGI script. |
2018728.cif |
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Users of the data should acknowledge the original authors of the
structural data.