Information card for entry 1508355

Structure parameters

• Formula: C16 H17 Br N2 O5
• Calculated formula: C16 H17 Br N2 O5
• SMILES: Brc1ccc2N(C(=O)[C@@](c2c1)([C@H](N(=O)=O)CC)C(=C)C(=O)OC)C
• Title of publication: Asymmetric allylic alkylation of isatin-derived morita-baylis-hillman carbonates with nitroalkanes.
• Authors of publication: Chen, Guo-Ying; Zhong, Fangrui; Lu, Yixin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3955 - 3957
• a: 7.9316 ± 0.0005 Å
• b: 11.5927 ± 0.0007 Å
• c: 19.0616 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752.69 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No