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Information card for entry 2100172
Preview
| Coordinates | 2100172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H10 N2 O2 |
|---|---|
| Calculated formula | C6 H10 N2 O2 |
| SMILES | NC(=O)CN1CCCC1=O |
| Title of publication | Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam |
| Authors of publication | Nowell, Harriott; Price, Sarah L. |
| Journal of publication | Acta Crystallographica, Section B: Structural Science |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 5 |
| Pages of publication | 558 - 568 |
| a | 5.7455 Å |
| b | 15.6501 Å |
| c | 8.1342 Å |
| α | 90° |
| β | 78.3204° |
| γ | 90° |
| Cell volume | 716.264 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Method of determination | theoretical |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199549 (current) | 2017-08-05 | cif/2/10/ (antanas@kurmis) Marking entries 2100167-2100182, 2100312-2100327 as being theoretically deterined. |
2100172.cif |
| 199548 | 2017-08-05 | cif/2/10/ (antanas@kurmis) Adding the _cell_formula_units_Z data item to entries 2100167-2100182, 2100312-2100327. |
2100172.cif |
| 199547 | 2017-08-05 | cif/2/10/ (antanas@kurmis) Updating bibliography in entries 2100167-2100182, 2100312-2100327. |
2100172.cif |
| 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. |
2100172.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2100172.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2100172.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2100172.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2100172.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2100172.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2100172.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2100172.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.