Information card for entry 4023631

Structure parameters

• Formula: C20 H24 N2 O
• Calculated formula: C20 H24 N2 O
• SMILES: O([C@@H]([C@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2c1cccc2)C
• Title of publication: A Combined NMR, DFT, and X-ray Investigation of Some Cinchona Alkaloid O-Ethers
• Authors of publication: Igor Busygin; Ville Nieminen; Antti Taskinen; Jari Sinkkonen; Esa Toukoniitty; Reijo Sillanpää; Dmitry Yu. Murzin; Reko Leino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6559 - 6569
• a: 6.7869 ± 0.0003 Å
• b: 11.0482 ± 0.0007 Å
• c: 11.0367 ± 0.0005 Å
• α: 90°
• β: 94.034 ± 0.003°
• γ: 90°
• Cell volume: 825.51 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No