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Information card for entry 2236185
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| Coordinates | 2236185.cif |
|---|---|
| Structure factors | 2236185.hkl |
| Original IUCr paper | HTML |
| Common name | cyclo(pro-val) |
|---|---|
| Chemical name | (3<i>S</i>,8a<i>S</i>)-3-Isopropylhexahydropyrrolo[1,2-<i>a</i>]pyrazine-1,4- dione |
| Formula | C10 H16 N2 O2 |
| Calculated formula | C10 H16 N2 O2 |
| SMILES | CC([C@@H]1NC(=O)[C@H]2N(C1=O)CCC2)C |
| Title of publication | Cyclo(-<small>L</small>-prolyl-<small>L</small>-valinyl-) from <i>Burkholderia thailandensis</i> MSMB43 |
| Authors of publication | Liu, Xiang-Yang; Wang, Cheng; Cheng, Yi-Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3182 - o3183 |
| a | 5.6227 ± 0.0001 Å |
| b | 10.2571 ± 0.0002 Å |
| c | 34.2115 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1973.07 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0364 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0722 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (current) | 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 2/23/61. |
2236185.cif 2236185.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236185.cif 2236185.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236185.cif 2236185.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. | 2236185.cif 2236185.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. |
2236185.cif 2236185.hkl |
| 69745 | 2012-12-21 | cif/ Adding structures of 2236185 via cif-deposit CGI script. |
2236185.cif |
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Users of the data should acknowledge the original authors of the
structural data.