Information card for entry 1564786

Structure parameters

• Formula: C28 H18 Br N3 O
• Calculated formula: C28 H18 Br N3 O
• SMILES: Brc1ccc(n2nc3c(cccc3)c2[C@H]2c3c(O[C@H]2c2ccc(cc2)C#N)cccc3)cc1
• Title of publication: Dirhodium(II)-Catalysed Cycloisomerization of Azaenyne: Rapid Assembly of Centrally and Axially Chiral Isoindazoles Frameworks
• Authors of publication: Qiu, Shaotong; Gao, Xiang; Zhu, Shifa
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 20.2119 ± 0.0012 Å
• b: 7.9865 ± 0.0004 Å
• c: 28.5833 ± 0.0019 Å
• α: 90°
• β: 99.59 ± 0.006°
• γ: 90°
• Cell volume: 4549.5 ± 0.5 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No