Information card for entry 7154593

Structure parameters

• Formula: C21 H22 Br N3 O
• Calculated formula: C21 H22 Br N3 O
• SMILES: Brc1ccc(cc1)N(CC(c1ccccn1)N(Cc1ccccc1)O)C
• Title of publication: Photochemically-induced C-C bond formation between tertiary amines and nitrones.
• Authors of publication: Itoh, Kennosuke; Kato, Ryo; Kinugawa, Daito; Kamiya, Hideaki; Kudo, Ryuki; Hasegawa, Masayuki; Fujii, Hideaki; Suga, Hiroyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 8919 - 8924
• a: 14.356 ± 0.004 Å
• b: 8.145 ± 0.002 Å
• c: 16.636 ± 0.004 Å
• α: 90°
• β: 96.488 ± 0.004°
• γ: 90°
• Cell volume: 1932.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No