Information card for entry 1565138

Structure parameters

• Formula: C16 H23 Br Mn N3 O4
• Calculated formula: C16 H23 Br Mn N3 O4
• SMILES: [Br-].[Mn]12([NH](C3c4[n]1cccc4CCC3)CC[N]2(C)C)(C#[O])(C#[O])C#[O].O
• Title of publication: Direct synthesis of ring-fused quinolines and pyridines catalyzed by NNHY-ligated manganese complexes (Y = NR2 or SR)
• Authors of publication: Wang, Zheng; Lin, Qing; Ma, Ning; Liu, Song; Han, Mingyang; Yan, Xiuli; Liu, Qingbin; Solan, Gregory A.; Sun, Wen-Hua
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 8026 - 8036
• a: 7.94037 ± 0.00015 Å
• b: 10.1189 ± 0.0002 Å
• c: 12.8889 ± 0.0003 Å
• α: 87.2665 ± 0.0019°
• β: 76.201 ± 0.002°
• γ: 70.5516 ± 0.0019°
• Cell volume: 947.75 ± 0.04 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 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: 0.0328
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0285
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No