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Information card for entry 2236843
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| Coordinates | 2236843.cif |
|---|---|
| Structure factors | 2236843.hkl |
| Original IUCr paper | HTML |
| Common name | Dabigatran etexilate tetrahydrate |
|---|---|
| Chemical name | Ethyl 3-{[2-({4-[(<i>Z</i>)-amino(hexyloxycarbonylimino)methyl]anilino}methyl)-1- methylbenzimidazole-5-carbonyl]pyridin-2-ylamino}propanoate tetrahydrate |
| Formula | C34 H49 N7 O9 |
| Calculated formula | C34 H49 N7 O9 |
| SMILES | CCCCCCOC(=O)/N=C(/c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)N.O.O.O.O |
| Title of publication | Dabigatran etexilate tetrahydrate |
| Authors of publication | Liu, Hong-Qiang; Zhang, Wei-Guang; Cai, Zhi-Qiang; Xu, Wei-Ren; Shen, Xiu-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3385 |
| a | 9.114 ± 0.0013 Å |
| b | 10.97 ± 0.0014 Å |
| c | 18.383 ± 0.0017 Å |
| α | 88.51 ± 0.01° |
| β | 85.455 ± 0.009° |
| γ | 83.034 ± 0.012° |
| Cell volume | 1818.4 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236843.cif 2236843.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236843.cif 2236843.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236843.cif 2236843.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236843.cif 2236843.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236843.cif 2236843.hkl |
| 71094 | 2013-01-18 | cif/ Adding structures of 2236843 via cif-deposit CGI script. |
2236843.cif |
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Users of the data should acknowledge the original authors of the
structural data.