Information card for entry 1554841

Structure parameters

• Formula: C14 H15 Br N2 O2
• Calculated formula: C14 H15 Br N2 O2
• SMILES: Brc1ccc2[nH]c3c(c2c1)CC[C@@](C3)(CN(=O)=O)C
• Title of publication: A general, scalable, organocatalytic nitro-Michael addition to enones: enantioselective access to all-carbon quaternary stereocenters.
• Authors of publication: Gu, Xiaodong; Dai, Yuanyuan; Guo, Tingting; Franchino, Allegra; Dixon, Darren J.; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1505 - 1508
• a: 9.2455 ± 0.0012 Å
• b: 10.1411 ± 0.0013 Å
• c: 14.412 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.3 ± 0.3 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: 0.0414
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No