Information card for entry 1556205

Structure parameters

• Formula: C16 H21 Cl N2 O3
• Calculated formula: C16 H21 Cl N2 O3
• SMILES: Clc1ncc([C@@H]2[C@@H]3N([C@@H](COC3)C2)C(=O)OC(C)(C)C)cc1
• Title of publication: Enantioselective hydroarylation of bridged [3.2.1] heterocycles: an efficient entry into the homoepibatidine skeleton.
• Authors of publication: Brawn, Ryan A.; Guimarães, Cristiano R W; McClure, Kim F.; Liras, Spiros
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3424 - 3427
• a: 9.8721 ± 0.0007 Å
• b: 10.1397 ± 0.0007 Å
• c: 16.1579 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1617.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No