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Information card for entry 2227100
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| Coordinates | 2227100.cif |
|---|---|
| Structure factors | 2227100.hkl |
| Original IUCr paper | HTML |
| Common name | potassium clavlanate |
|---|---|
| Chemical name | potassium (2<i>R</i>,5<i>R</i>,<i>Z</i>)- 3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| Formula | C8 H8 K N O5 |
| Calculated formula | C8 H8 K N O5 |
| SMILES | C1(=O)C[C@H]2OC(=C\CO)/[C@H](C(=O)[O-])N12.[K+] |
| Title of publication | Potassium clavulanate |
| Authors of publication | Fujii, Kotaro; Toyota, Kazuyuki; Sekine, Akiko; Uekusa, Hidehiro; Nugrahani, Ilma; Asyarie, Sukmadjaja; Soewandhi, N. Sundani; Ibrahim, Slamet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m985 - m986 |
| a | 4.3453 ± 0.0006 Å |
| b | 7.8191 ± 0.0011 Å |
| c | 27.491 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 934 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/71. |
2227100.cif 2227100.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227100.cif 2227100.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227100.cif 2227100.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. | 2227100.cif 2227100.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227100.cif 2227100.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227100.cif 2227100.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227100.cif |
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Users of the data should acknowledge the original authors of the
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