Information card for entry 4127427

Structure parameters

• Formula: C18 H12 Br Cl2 N O
• Calculated formula: C18 H12 Br Cl2 N O
• SMILES: Brc1ccc(cc1)[C@@]12CCCN=C1c1cc(Cl)c(Cl)cc1C2=O
• Title of publication: Catalytic Asymmetric Staudinger-aza-Wittig Reaction for the Synthesis of Heterocyclic Amines.
• Authors of publication: Cai, Lingchao; Zhang, Kui; Chen, Shuming; Lepage, Romain J.; Houk, K. N.; Krenske, Elizabeth H.; Kwon, Ohyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9537 - 9542
• a: 19.2243 ± 0.0006 Å
• b: 8.7543 ± 0.0003 Å
• c: 9.7102 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.18 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No