Information card for entry 1501980

Structure parameters

• Formula: C15 H20 Cl N O5
• Calculated formula: C15 H20 Cl N O5
• SMILES: Clc1ncc(cc1)[C@H]([C@H](O)CC1OCCO1)CC1OCCO1
• Title of publication: Iterative stereospecific reagent-controlled homologation using a functionalized α-chloroalkyllithium: synthesis of cyclic targets related to epibatidine.
• Authors of publication: Emerson, Christopher R.; Zakharov, Lev N.; Blakemore, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1318 - 1321
• a: 8.0356 ± 0.0007 Å
• b: 11.0921 ± 0.001 Å
• c: 17.5466 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No