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Information card for entry 2231485
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| Coordinates | 2231485.cif |
|---|---|
| Structure factors | 2231485.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-[(<i>E</i>)-1,3-Benzodioxol-5-ylmethylidene]-3,4-dimethyl- 1,2-oxazol-5-amine |
|---|---|
| Formula | C13 H12 N2 O3 |
| Calculated formula | C13 H12 N2 O3 |
| SMILES | O1c2cc(ccc2OC1)/C=N/c1onc(c1C)C |
| Title of publication | <i>N</i>-[(<i>E</i>)-1,3-Benzodioxol-5-ylmethylidene]-3,4-dimethyl-1,2-oxazol-5-amine |
| Authors of publication | Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2305 |
| a | 7.5759 ± 0.0005 Å |
| b | 10.698 ± 0.0009 Å |
| c | 14.6307 ± 0.0012 Å |
| α | 90° |
| β | 102.607 ± 0.002° |
| γ | 90° |
| Cell volume | 1157.19 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231485.cif 2231485.hkl |
| 181236 | 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 2/23/14. |
2231485.cif 2231485.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. |
2231485.cif 2231485.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231485.cif 2231485.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. | 2231485.cif 2231485.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231485.cif 2231485.hkl |
| 27614 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231485 via cif-deposit CGI script. |
2231485.cif |
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Users of the data should acknowledge the original authors of the
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