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Information card for entry 7213506
Preview
| Coordinates | 7213506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 Cl N2 O2 |
|---|---|
| Calculated formula | C16 H21 Cl N2 O2 |
| SMILES | Clc1ncc([C@@H]2[C@@H]3N(C(=O)OC(C)(C)C)C[C@@H](C3)C2)cc1.Clc1ncc([C@H]2[C@H]3N(C(=O)OC(C)(C)C)C[C@H](C3)C2)cc1 |
| Title of publication | 6-Substituted 2-azabicyclo[2.2.1]hept-5-enes by nitrogen-directed radical rearrangement: synthesis of an epibatidine analogue with high binding affinity at the nicotinic acetylcholine receptorElectronic supplementary information (ESI) available: details of biological studies. See http://www.rsc.org/suppdata/p1/b1/b107414h/ |
| Authors of publication | Hodgson, David M.; Maxwell, Christopher R.; Wisedale, Richard; Matthews, Ian R.; Carpenter, Kate J.; Dickenson, Anthony H.; Wonnacott, Susan |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 23 |
| Pages of publication | 3150 |
| a | 6.225 ± 0.001 Å |
| b | 10.446 ± 0.001 Å |
| c | 12.497 ± 0.002 Å |
| α | 85.74 ± 0.01° |
| β | 87.21 ± 0.01° |
| γ | 83.12 ± 0.01° |
| Cell volume | 803.9 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Goodness-of-fit parameter for significantly intense reflections | 1.0912 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7213506.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7213506.cif |
| 96326 | 2014-01-29 | cif/ Adding structures of 7213506 via cif-deposit CGI script. |
7213506.cif |
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Users of the data should acknowledge the original authors of the
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