Information card for entry 4517392

Structure parameters

• Formula: C14 H12 Br Mn N2 O3 S
• Calculated formula: C14 H12 Br Mn N2 O3 S
• SMILES: Br[Mn]1([n]2c(C[NH]1Cc1sccc1)cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: A Phosphine-Free Manganese Catalyst Enables Stereoselective Synthesis of (1 + n)-Membered Cycloalkanes from Methyl Ketones and 1,n-Diols
• Authors of publication: Jana, Akash; Das, Kuhali; Kundu, Abhishek; Thorve, Pradip Ramdas; Adhikari, Debashis; Maji, Biplab
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2615
• a: 7.5394 ± 0.0003 Å
• b: 9.7257 ± 0.0004 Å
• c: 11.6722 ± 0.0005 Å
• α: 108.97 ± 0.004°
• β: 99.234 ± 0.003°
• γ: 101.738 ± 0.003°
• Cell volume: 768.37 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No