Information card for entry 1545799

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1N2CC=CC(C2)c2c(C1)cccc2
• Title of publication: σ N-C Bond Difunctionalization in Bridged Twisted Amides: Sew-and-Cut Activation Approach to Functionalized Isoquinolines.
• Authors of publication: Hu, Feng; Nareddy, Pradeep; Lalancette, Roger; Jordan, Frank; Szostak, Michal
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2386 - 2389
• a: 11.2899 ± 0.0006 Å
• b: 10.188 ± 0.0005 Å
• c: 8.5203 ± 0.0005 Å
• α: 90°
• β: 93.637 ± 0.003°
• γ: 90°
• Cell volume: 978.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No