Information card for entry 4024421

Structure parameters

• Formula: C17 H14 Br N3 O2
• Calculated formula: C17 H14 Br N3 O2
• SMILES: Brc1ccc(C(=O)C2(On3nnc4c3cccc4)CCC2)cc1
• Title of publication: Reactions of Monoaryl-Substituted Methylenecyclobutanes and Methylenecyclopropanes with 1-Hydroxybenzotriazole (HOBt), 1-Hydroxy-7-azabenzotriazole (HOAt), and 1-Hydroxysuccinimide (HOSu)
• Authors of publication: Min Jiang; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2516 - 2520
• a: 5.8939 ± 0.001 Å
• b: 10.3365 ± 0.0018 Å
• c: 26.251 ± 0.005 Å
• α: 90°
• β: 90.417 ± 0.004°
• γ: 90°
• Cell volume: 1599.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No