Information card for entry 1513126

Structure parameters

• Common name: Pasha
• Chemical name: Chiral-(R)-substituted cyclopropane
• Formula: C23 H29 N O2
• Calculated formula: C23 H29 N O2
• SMILES: C(=O)([C@H]1[C@@H]([C@@]1(C)c1ccc(C)cc1)OCc1ccccc1)NC(C)(C)C
• Title of publication: Dual Control of the Selectivity in the Formal Nucleophilic Substitution of Bromocyclopropanes en Route to Densely Functionalized, Chirally Rich Cyclopropyl Derivatives
• Authors of publication: Ryabchuk, Pavel; Edwards, Andrew; Gerasimchuk, Nikolay; Rubina, Marina; Rubin, Michael
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6010
• a: 9.6721 ± 0.0004 Å
• b: 19.6189 ± 0.0011 Å
• c: 21.5843 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4095.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.2399 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No