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Information card for entry 4501817
Preview
| Coordinates | 4501817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H19 N3 O7 S2 |
|---|---|
| Calculated formula | C21 H19 N3 O7 S2 |
| SMILES | s1c(NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O)ncc1C.c1(C(=O)O)c(cccc1)O |
| Title of publication | Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study |
| Authors of publication | Cheney, Miranda L.; Weyna, David R.; Shan, Ning; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 4401 |
| a | 11.0844 ± 0.0005 Å |
| b | 11.8433 ± 0.0005 Å |
| c | 16.4532 ± 0.0007 Å |
| α | 90° |
| β | 97.386 ± 0.003° |
| γ | 90° |
| Cell volume | 2141.99 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4501817.cif |
| 179549 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18. |
4501817.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501817.cif |
| 36126 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501814, 4501815, 4501816, 4501817, 4501818, 4501819 via cif-deposit CGI script. |
4501817.cif |
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Users of the data should acknowledge the original authors of the
structural data.