Information card for entry 1542710

Structure parameters

• Formula: C22 H18 Br N O
• Calculated formula: C22 H18 Br N O
• SMILES: Brc1ccc([C@@H]2N(c3c(OC2=C)cccc3)Cc2ccccc2)cc1
• Title of publication: Enantioselective Copper-Catalyzed Formal [4 + 2] Cycloaddition of o-Aminophenol Derivatives with Propargylic Esters for Synthesis of Optically Active 3,4-Dihydro-2H-1,4-benzoxazines.
• Authors of publication: Liu, Zhen-Ting; Wang, Ya-Hui; Zhu, Fu-Lin; Hu, Xiang-Ping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1190
• a: 9.7821 ± 0.0009 Å
• b: 10.3912 ± 0.0009 Å
• c: 35.968 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3656.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1165
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No