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Information card for entry 2237124
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| Coordinates | 2237124.cif |
|---|---|
| Structure factors | 2237124.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione |
|---|---|
| Formula | C13 H11 N O6 |
| Calculated formula | C13 H11 N O6 |
| SMILES | O=N(=O)c1c(cccc1)C=C1C(=O)OC(OC1=O)(C)C |
| Title of publication | 2,2-Dimethyl-5-(2-nitrobenzylidene)-1,3-dioxane-4,6-dione |
| Authors of publication | García-Álvarez, Fernando; Romero, Nancy; Lobato-García, Carlos E.; Terán, Joel L.; Mendoza, Angel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o50 |
| a | 10.024 ± 0.0004 Å |
| b | 10.483 ± 0.0005 Å |
| c | 12.4076 ± 0.0005 Å |
| α | 105.385 ± 0.004° |
| β | 94.669 ± 0.003° |
| γ | 93.096 ± 0.003° |
| Cell volume | 1249.03 ± 0.1 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237124.cif 2237124.hkl |
| 181293 | 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 2/23/71. |
2237124.cif 2237124.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. |
2237124.cif 2237124.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237124.cif 2237124.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. | 2237124.cif 2237124.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237124.cif 2237124.hkl |
| 73333 | 2013-02-20 | cif/ Adding structures of 2237124 via cif-deposit CGI script. |
2237124.cif |
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Users of the data should acknowledge the original authors of the
structural data.