Information card for entry 1544661

Structure parameters

• Formula: C17 H17 N
• Calculated formula: C17 H17 N
• SMILES: N1=C(c2cc3c(cc2)cccc3)CC[C@@]1(C=C)C
• Title of publication: Enantioselective Narasaka-Heck cyclizations: synthesis of tetrasubstituted nitrogen-bearing stereocenters.
• Authors of publication: Race, Nicholas J.; Faulkner, Adele; Fumagalli, Gabriele; Yamauchi, Takayuki; Scott, James S.; Rydén-Landergren, Marie; Sparkes, Hazel A.; Bower, John F.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1981 - 1985
• a: 6.077 ± 0.0011 Å
• b: 7.7665 ± 0.0014 Å
• c: 27.619 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No