Information card for entry 1503276

Structure parameters

• Formula: C16 H18 Br N O5
• Calculated formula: C16 H18 Br N O5
• SMILES: Brc1ccc(cc1)[C@H]1C(C(=O)OCC)=N(O[C@]1(C=O)CCC)=O
• Title of publication: Catalytic asymmetric formal [4 + 1] annulation leading to optically active cis-isoxazoline N-oxides.
• Authors of publication: Shi, Zugui; Tan, Bin; Leong, Wendy Wen Yi; Zeng, Xiaofei; Lu, Min; Zhong, Guofu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5402 - 5405
• a: 6.2378 ± 0.0002 Å
• b: 10.0382 ± 0.0003 Å
• c: 26.6925 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.39 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No