Information card for entry 4106766

Structure parameters

• Formula: C22 H32 N2 O2
• Calculated formula: C22 H32 N2 O2
• SMILES: O=C(NCCCCCCCCCCC1=NCCO1)/C=C/c1ccccc1
• Title of publication: Shell Cross-Linked Micelle-Based Nanoreactors for the Substrate-Selective Hydrolytic Kinetic Resolution of Epoxides
• Authors of publication: Yu Liu; Yu Wang; Yufeng Wang; Jie Lu; Victor Piñón; Marcus Weck
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14260 - 14263
• a: 18.4345 ± 0.0007 Å
• b: 5.0221 ± 0.0002 Å
• c: 42.0473 ± 0.0016 Å
• α: 90°
• β: 95.283 ± 0.001°
• γ: 90°
• Cell volume: 3876.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No