Information card for entry 4029594

Structure parameters

• Formula: C26 Br N2 O3
• Calculated formula: C26 Br N2 O3
• SMILES: Brc1ccc([C@H](N(O)[C@H](C(C)(C)C)COCc2ccccc2)C(=O)N(C(C)(C)C)C)cc1
• Title of publication: Carbamoyl anion addition to nitrones.
• Authors of publication: Reeves, Jonathan T.; Lorenc, Chris; Camara, Kaddy; Li, Zhibin; Lee, Heewon; Busacca, Carl A.; Senanayake, Chris H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5895 - 5902
• a: 12.1532 ± 0.00018 Å
• b: 12.1532 ± 0.00018 Å
• c: 35.5177 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5245.97 ± 0.16 ų
• Ambient diffraction temperature: 99.94 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.2038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9885
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No