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Information card for entry 2018694
Preview
| Coordinates | 2018694.cif |
|---|---|
| Structure factors | 2018694.hkl |
| Original IUCr paper | HTML |
| Common name | Felodipine‒diazabicyclo[2.2.2]octane‒water (1/1/1) |
|---|---|
| Chemical name | Ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate‒ diazabicyclo[2.2.2]octane‒water (1/1/1) |
| Formula | C24 H33 Cl2 N3 O5 |
| Calculated formula | C24 H33 Cl2 N3 O5 |
| SMILES | Clc1cccc(C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCC)c1Cl.N12CCN(CC1)CC2.O |
| Title of publication | Felodipine‒diazabicyclo[2.2.2]octane‒water (1/1/1) |
| Authors of publication | Solanko, Katarzyna A.; Surov, Artem O.; Perlovich, German L.; Bauer-Brandl, Annette; Bond, Andrew D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o456 - o458 |
| a | 11.3003 ± 0.0003 Å |
| b | 13.2721 ± 0.0003 Å |
| c | 17.2019 ± 0.0004 Å |
| α | 90° |
| β | 95.398 ± 0.002° |
| γ | 90° |
| Cell volume | 2568.48 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0727 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018694.cif 2018694.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018694.cif 2018694.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018694.cif 2018694.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. | 2018694.cif 2018694.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. |
2018694.cif 2018694.hkl |
| 70349 | 2012-12-21 | cif/ Adding structures of 2018694 via cif-deposit CGI script. |
2018694.cif |
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Users of the data should acknowledge the original authors of the
structural data.