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Information card for entry 7216530
Preview
| Coordinates | 7216530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H36 N2 O6 |
|---|---|
| Calculated formula | C38 H36 N2 O6 |
| SMILES | OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.n1ccc(cc1)c1ccncc1 |
| Title of publication | Crystal engineering of homochiral molecular organization of naproxen in cocrystals and their thermal phase transformation studies |
| Authors of publication | Manoj, K.; Tamura, Rui; Takahashi, Hiroki; Tsue, Hirohito |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5811 |
| a | 15.206 ± 0.006 Å |
| b | 5.766 ± 0.002 Å |
| c | 19.37 ± 0.008 Å |
| α | 90° |
| β | 111.189 ± 0.005° |
| γ | 90° |
| Cell volume | 1583.5 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216530.cif |
| 180496 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216530.cif |
| 119403 | 2014-07-07 | cif/ Updating files of 7216528, 7216529, 7216530, 7216531 Original log message: Adding full bibliography for 7216528--7216531.cif. |
7216530.cif |
| 116421 | 2014-06-11 | cif/ Adding structures of 7216528, 7216529, 7216530, 7216531 via cif-deposit CGI script. |
7216530.cif |
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Users of the data should acknowledge the original authors of the
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