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Information card for entry 7205534
Preview
| Coordinates | 7205534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Naproxen |
|---|---|
| Chemical name | Naproxen |
| Formula | C14 H14 O3 |
| Calculated formula | C14 H14 O3 |
| SMILES | O=C(O)[C@H](c1cc2ccc(cc2cc1)OC)C |
| Title of publication | Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals. |
| Authors of publication | King, Matthew D.; Buchanan, William D.; Korter, Timothy M. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4250 - 4259 |
| a | 7.7354 ± 0.0011 Å |
| b | 5.7181 ± 0.0008 Å |
| c | 13.3641 ± 0.0018 Å |
| α | 90° |
| β | 93.737 ± 0.002° |
| γ | 90° |
| Cell volume | 589.86 ± 0.14 Å3 |
| Cell temperature | 102 ± 2 K |
| Ambient diffraction temperature | 102 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 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. |
7205534.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205534.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205534.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205534.cif |
| 14726 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205534 via cif-deposit CGI script. |
7205534.cif |
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Users of the data should acknowledge the original authors of the
structural data.