Information card for entry 1512388

Structure parameters

• Formula: C24 H18 Br N O2
• Calculated formula: C24 H18 Br N O2
• SMILES: Brc1ccc([C@@H]2Nc3c(cccc3)[C@@H]3[C@H]2C(=O)OC(=C3)c2ccccc2)cc1
• Title of publication: N-heterocyclic carbene-catalyzed stereoselective cascade reaction: synthesis of functionalized tetrahydroquinolines.
• Authors of publication: Zhang, Hai-Rui; Dong, Zhen-Wen; Yang, Yu-Jie; Wang, Ping-Luan; Hui, Xin-Ping
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4750 - 4753
• a: 5.293 ± 0.0003 Å
• b: 8.781 ± 0.0006 Å
• c: 20.7367 ± 0.001 Å
• α: 90°
• β: 91.303 ± 0.005°
• γ: 90°
• Cell volume: 963.55 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No