Information card for entry 7155871

Structure parameters

• Chemical name: ((1R,2R)-2-(4-methoxyphenoxy)-1-phenylcyclopropyl)(pyrrolidin-1-yl)methanone
• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: O(c1ccc(OC)cc1)[C@H]1[C@](C(=O)N2CCCC2)(c2ccccc2)C1.O(c1ccc(OC)cc1)[C@@H]1[C@@](C(=O)N2CCCC2)(c2ccccc2)C1
• Title of publication: Directed Nucleophilic Addition of Phenoxides to Cyclopropenes
• Authors of publication: Yamanushkin, Pavel; Lu Diaz, Michael; Edwards, Andrew Stephen; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 11.9367 ± 0.0004 Å
• b: 14.2449 ± 0.0004 Å
• c: 11.4918 ± 0.0003 Å
• α: 90°
• β: 112.287 ± 0.004°
• γ: 90°
• Cell volume: 1808.06 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No