Information card for entry 7157802

Structure parameters

• Formula: C24 H19 Br N2 O3 S
• Calculated formula: C24 H19 Br N2 O3 S
• Title of publication: I₂-Promoted [4 + 2] cycloaddition of <i>in situ</i> generated azoalkenes with enaminones: facile and efficient synthesis of 1,4-dihydropyridazines and pyridazines.
• Authors of publication: Feng, Jiajun; He, Tiantong; Xie, Yuxing; Yu, Yang; Baell, Jonathan B.; Huang, Fei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 9483 - 9493
• a: 8.1722 ± 0.0004 Å
• b: 10.5252 ± 0.0005 Å
• c: 13.3654 ± 0.0006 Å
• α: 80.905 ± 0.001°
• β: 79.401 ± 0.001°
• γ: 76.274 ± 0.001°
• Cell volume: 1089.82 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No