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Information card for entry 4103221
Preview
| Coordinates | 4103221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 Br N O4 |
|---|---|
| Calculated formula | C19 H26 Br N O4 |
| SMILES | [Br-].O(C1C[C@H]2[N+]([C@@H](C1)[C@@H]1O[C@H]21)(CC)C)C(=O)[C@@H](c1ccccc1)CO |
| Title of publication | The Thermosalient Phenomenon. "Jumping Crystals" and Crystal Chemistry of the Anticholinergic Agent Oxitropium Bromide |
| Authors of publication | Željko Skoko; Sharona Zamir; Panče Naumov; Joel Bernstein |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14191 - 14202 |
| a | 7.4709 ± 0.0007 Å |
| b | 11.2277 ± 0.0011 Å |
| c | 22.7979 ± 0.0018 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1912.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1348 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103221.cif |
| 178778 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/32. |
4103221.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103221.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103221.cif |
| 26179 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103221 via cif-deposit CGI script. |
4103221.cif |
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Users of the data should acknowledge the original authors of the
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