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Information card for entry 2018906
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| Coordinates | 2018906.cif |
|---|---|
| Structure factors | 2018906.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Hydroxy-7,8-dimethyl-5-nitrochroman-2-one |
|---|---|
| Formula | C11 H11 N O5 |
| Calculated formula | C11 H11 N O5 |
| SMILES | C1(=O)CCc2c(c(c(c(c2O1)C)C)O)N(=O)=O |
| Title of publication | Similarities and differences in the structures of 5-bromo-6-hydroxy-7,8-dimethylchroman-2-one and 6-hydroxy-7,8-dimethyl-5-nitrochroman-2-one |
| Authors of publication | Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 407 - 411 |
| a | 5.0922 ± 0.0012 Å |
| b | 7.3347 ± 0.0015 Å |
| c | 13.942 ± 0.003 Å |
| α | 97.657 ± 0.012° |
| β | 100.072 ± 0.011° |
| γ | 90.862 ± 0.012° |
| Cell volume | 507.74 ± 0.19 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.1133 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1748 |
| Weighted residual factors for all reflections included in the refinement | 0.2044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018906.cif 2018906.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018906.cif 2018906.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. |
2018906.cif 2018906.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018906.cif 2018906.hkl |
| 85346 | 2013-05-07 | cif/ Adding structures of 2018905, 2018906 via cif-deposit CGI script. |
2018906.cif |
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Users of the data should acknowledge the original authors of the
structural data.