Information card for entry 7155659

Structure parameters

• Formula: C24 H29 Br N2 O4
• Calculated formula: C24 H29 Br N2 O4
• SMILES: Brc1c(C(=O)/C=C(NCCc2c(cc(OC)c(OC)c2)/C=N/O)/CCCC)cccc1
• Title of publication: Stereoselective Synthesis of Enamino Ketones Through Aza-Michael/Hydrolysis Cascade
• Authors of publication: Cui, Hai-Lei; Peng, Li-Jie; Zhou, Hai-Lin; You, Xiao-Lin; Jiang, Xiao-Jie
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.8755 ± 0.0004 Å
• b: 11.9538 ± 0.0006 Å
• c: 13.5136 ± 0.0008 Å
• α: 66.584 ± 0.003°
• β: 88.943 ± 0.003°
• γ: 81.445 ± 0.003°
• Cell volume: 1153.28 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No