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Information card for entry 2233231
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| Coordinates | 2233231.cif |
|---|---|
| Structure factors | 2233231.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(3,4-Dimethoxybenzylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione |
|---|---|
| Formula | C15 H16 N2 O5 |
| Calculated formula | C15 H16 N2 O5 |
| SMILES | C1(=O)N(C(=O)C(=C\c2cc(c(cc2)OC)OC)\C(=O)N1C)C |
| Title of publication | 5-(3,4-Dimethoxybenzylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione |
| Authors of publication | Gohain, Mukut; Muller, Theunis J.; Bezuidenhoudt, Barend C. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o179 |
| a | 7.3086 ± 0.0002 Å |
| b | 8.4033 ± 0.0003 Å |
| c | 11.8705 ± 0.0005 Å |
| α | 82.5685 ± 0.0018° |
| β | 77.6686 ± 0.0017° |
| γ | 71.1469 ± 0.0015° |
| Cell volume | 672.58 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2233231.cif 2233231.hkl |
| 181254 | 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 2/23/32. |
2233231.cif 2233231.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. |
2233231.cif 2233231.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233231.cif 2233231.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. | 2233231.cif 2233231.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233231.cif 2233231.hkl |
| 32291 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233231 via cif-deposit CGI script. |
2233231.cif |
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Users of the data should acknowledge the original authors of the
structural data.