Information card for entry 4517391

Structure parameters

• Formula: C15 H14 Br Mn N2 O3 S
• Calculated formula: C15 H14 Br Mn N2 O3 S
• SMILES: Br[Mn]1([N](Cc2sccc2)(C)Cc2[n]1cccc2)(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: 6.62 ± 0.0003 Å
• b: 7.8565 ± 0.0005 Å
• c: 17.0496 ± 0.0007 Å
• α: 83.308 ± 0.004°
• β: 86.928 ± 0.004°
• γ: 73.022 ± 0.005°
• Cell volume: 842.15 ± 0.08 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: 0.0464
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No