Information card for entry 1501962

Structure parameters

• Formula: C22 H21 N O2
• Calculated formula: C22 H21 N O2
• SMILES: O=C(OCC)c1ccc(c2cc(C)c(nc2C)c2ccccc2)cc1
• Title of publication: Heteroaromatic synthesis via olefin cross-metathesis: entry to polysubstituted pyridines.
• Authors of publication: Donohoe, Timothy J.; Basutto, José A; Bower, John F.; Rathi, Akshat
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1036 - 1039
• a: 9.6999 ± 0.0003 Å
• b: 13.5546 ± 0.0005 Å
• c: 13.8504 ± 0.0006 Å
• α: 90°
• β: 73.7676 ± 0.0016°
• γ: 90°
• Cell volume: 1748.43 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.087
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9462
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No