Information card for entry 1548613

Structure parameters

• Formula: C17 H14 Br N O
• Calculated formula: C17 H14 Br N O
• SMILES: Brc1ccc(cc1)C1=NC[C@@H](O1)C(=C)c1ccccc1
• Title of publication: A catalytic highly enantioselective allene approach to oxazolines.
• Authors of publication: Luo, Hongwen; Yang, Zheng; Lin, Weilong; Zheng, Yangguangyan; Ma, Shengming
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1964 - 1969
• a: 6.1624 ± 0.0006 Å
• b: 7.7041 ± 0.0007 Å
• c: 30.136 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1430.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No