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Information card for entry 2237984
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| Coordinates | 2237984.cif |
|---|---|
| Structure factors | 2237984.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Hydroxy-1-[(morpholin-4-yl)methyl]pyridazin-6(1<i>H</i>)-one |
|---|---|
| Formula | C9 H13 N3 O3 |
| Calculated formula | C9 H13 N3 O3 |
| SMILES | Oc1ccc(=O)n(n1)CN1CCOCC1 |
| Title of publication | 3-Hydroxy-1-[(morpholin-4-yl)methyl]pyridazin-6(1<i>H</i>)-one |
| Authors of publication | Santhi, P. R.; Selvanathan, G.; Poongothai, G.; Srinivasan, T.; Velmurugan, D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o778 |
| a | 5.211 ± 0.0003 Å |
| b | 5.4165 ± 0.0004 Å |
| c | 18.4544 ± 0.0012 Å |
| α | 87.232 ± 0.002° |
| β | 83.993 ± 0.006° |
| γ | 80.862 ± 0.004° |
| Cell volume | 511.18 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237984.cif 2237984.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237984.cif 2237984.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237984.cif 2237984.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237984.cif 2237984.hkl |
| 86682 | 2013-07-11 | cif/ Adding structures of 2237984 via cif-deposit CGI script. |
2237984.cif |
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Users of the data should acknowledge the original authors of the
structural data.