Information card for entry 7155872

Structure parameters

• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O(c1ccc(OC)cc1)[C@@H]1[C@@](C(=O)N2CCOCC2)(c2ccccc2)C1.O(c1ccc(OC)cc1)[C@H]1[C@](C(=O)N2CCOCC2)(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: 9.4667 ± 0.0005 Å
• b: 10.5554 ± 0.0006 Å
• c: 10.6002 ± 0.0006 Å
• α: 62.334 ± 0.006°
• β: 83.248 ± 0.005°
• γ: 79.062 ± 0.005°
• Cell volume: 920.55 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No