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Information card for entry 4503234
Preview
| Coordinates | 4503234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H27 N O2 |
|---|---|
| Calculated formula | C17 H27 N O2 |
| SMILES | O(c1ccc(cc1)[C@@H](C1(O)CCCCC1)CN(C)C)C |
| Title of publication | Polymorphism and Migratory Chiral Resolution of the Free Base of Venlafaxine. A Remarkable Topotactical Solid State Transition from a Racemate to a Racemic Conglomerate |
| Authors of publication | van Eupen, J. Th. H.; Elffrink, W. W. J.; Keltjens, R.; Bennema, P.; de Gelder, R.; Smits, J. M. M.; van Eck, E. R. H.; Kentgens, A. P. M.; Deij, M. A.; Meekes, H.; Vlieg, E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 71 |
| a | 8.2305 ± 0.0005 Å |
| b | 8.872 ± 0.0005 Å |
| c | 22.329 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1630.5 ± 0.3 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for all reflections | 0.1052 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections | 1.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503234.cif |
| 179563 | 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 4/50/32. |
4503234.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503234.cif |
| 41431 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503234 via cif-deposit CGI script. |
4503234.cif |
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Users of the data should acknowledge the original authors of the
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