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Information card for entry 8102587
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| Coordinates | 8102587.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (s)-2-(2-oxopyrrolidin-1-yl)butanoic acid, C~8~H~13~NO~3~ |
|---|---|
| Formula | C8 H13 N O3 |
| Calculated formula | C8 H13 N O3 |
| SMILES | OC(=O)[C@@H](N1C(=O)CCC1)CC |
| Title of publication | Crystal structure of (S)-2-(2-oxopyrrolidin-1-yl)butanoic acid, C8H13NO3 |
| Authors of publication | Yin-Qiu Liu; Yan Sui; Xiao-Niu Fang; Ren-Yun Kuang; Qiu-Yan Luo; Ya-Ping Xu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 709 |
| a | 6.285 ± 0.003 Å |
| b | 8.01 ± 0.004 Å |
| c | 9.19 ± 0.005 Å |
| α | 90° |
| β | 108.411 ± 0.007° |
| γ | 90° |
| Cell volume | 439 ± 0.4 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102587.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102587.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102587.cif |
| 13326 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102587 via cif-deposit CGI script. |
8102587.cif |
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Users of the data should acknowledge the original authors of the
structural data.