Information card for entry 7213506

Structure parameters

• 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 ų
• 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