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Information card for entry 4502331
Preview
| Coordinates | 4502331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1 |
|---|---|
| Chemical name | Lamotrigine methylparaben cocrystal form I |
| Formula | C17 H15 Cl2 N5 O3 |
| Calculated formula | C17 H15 Cl2 N5 O3 |
| SMILES | Clc1c(c2nnc(nc2N)N)cccc1Cl.O(C(=O)c1ccc(O)cc1)C |
| Title of publication | Effects of Crystal Form on Solubility and Pharmacokinetics: A Crystal Engineering Case Study of Lamotrigine |
| Authors of publication | Cheney, Miranda L.; Shan, Ning; Healey, Elisabeth R.; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J.; Sava, Vasyl; Song, Shijie; Sanchez-Ramos, Juan R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 1 |
| Pages of publication | 394 |
| a | 5.2729 ± 0.0009 Å |
| b | 14.33 ± 0.003 Å |
| c | 23.822 ± 0.004 Å |
| α | 90° |
| β | 92.795 ± 0.003° |
| γ | 90° |
| Cell volume | 1797.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1094 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4502331.cif |
| 179554 | 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 4/50/23. |
4502331.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502331.cif |
| 36352 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502331, 4502332, 4502333, 4502334, 4502335, 4502336, 4502337, 4502338, 4502339 via cif-deposit CGI script. |
4502331.cif |
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Users of the data should acknowledge the original authors of the
structural data.