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Information card for entry 7052498
Preview
| Coordinates | 7052498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H11 N3 O3 |
|---|---|
| Calculated formula | C12 H11 N3 O3 |
| SMILES | O=c1n(c(cc(n1)C)C)c1cc(N(=O)=O)ccc1 |
| Title of publication | Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones |
| Authors of publication | George, Sumod; Nangia, Ashwini; Bagieu-Beucher, Muriel; Masse, René; Nicoud, Jean-François |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2003 |
| Journal volume | 27 |
| Journal issue | 3 |
| Pages of publication | 568 |
| a | 7.126 ± 0.006 Å |
| b | 7.635 ± 0.001 Å |
| c | 11.337 ± 0.002 Å |
| α | 102.33 ± 0.01° |
| β | 103.28 ± 0.05° |
| γ | 96.74 ± 0.05° |
| Cell volume | 577.4 ± 0.5 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections | 2.727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.73 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052498.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7052498.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7052498.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052498.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052498.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7052498.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.