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Information card for entry 2105048
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| Coordinates | 2105048.cif |
|---|---|
| Structure factors | 2105048.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C6 H10 N2 O2 |
|---|---|
| Calculated formula | C6 H10 N2 O2 |
| SMILES | C1(=O)CCCN1CC(=O)N |
| Title of publication | Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations |
| Authors of publication | Tilborg, Anaëlle; Jacquemin, Denis; Norberg, Bernadette; Perpète, Eric; Michaux, Catherine; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 499 - 507 |
| a | 6.503 ± 0.001 Å |
| b | 6.418 ± 0.001 Å |
| c | 16.416 ± 0.003 Å |
| α | 90° |
| β | 92.087 ± 0.004° |
| γ | 90° |
| Cell volume | 684.7 ± 0.2 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105048.cif 2105048.hkl |
| 180909 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/50. |
2105048.cif 2105048.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105048.cif 2105048.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105048.cif 2105048.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. | 2105048.cif 2105048.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2105048.cif 2105048.hkl |
| 31931 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2105048 via cif-deposit CGI script. |
2105048.cif |
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Users of the data should acknowledge the original authors of the
structural data.