Information card for entry 4036698

Structure parameters

• Chemical name: ethyl (6aS,7R,7aS)-3-bromo-6-chloro-6a,7a-dihydro-7H -cyclopropa[d]imidazo[1,2-b]pyridazine-7-carboxylate
• Formula: C10 H9 Br Cl N3 O2
• Calculated formula: C10 H9 Br Cl N3 O2
• SMILES: Brc1cnc2n1N=C(Cl)[C@@H]1[C@@H]([C@H]21)C(=O)OCC
• Title of publication: Dearomatization of Electron-Deficient Nitrogen Heterocycles via Cobalt-Catalyzed Asymmetric Cyclopropanation.
• Authors of publication: Joshi-Pangu, Amruta; Cohen, Ryan D.; Tudge, Matthew T.; Chen, Yonggang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3070 - 3075
• a: 8.477 ± 0.0003 Å
• b: 10.9753 ± 0.0004 Å
• c: 25.6472 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2386.15 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0149
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No