Information card for entry 7116991

Structure parameters

• Formula: C17 H10 Mn N3 O4
• Calculated formula: C17 H10 Mn N3 O4
• SMILES: [Mn]1(c2c(c3c(cccc3)n2c2[n]1cccn2)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Manganese catalyzed C-H functionalization of indoles with alkynes to synthesize bis/trisubstituted indolylalkenes and carbazoles: the acid is the key to control selectivity
• Authors of publication: Lijun Shi; Xiang Zhong; Houde She; Ziqiang Lei; Fuwei Li
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7136
• a: 11.7689 ± 0.0018 Å
• b: 10.7605 ± 0.0016 Å
• c: 13.511 ± 0.002 Å
• α: 90°
• β: 107.25 ± 0.003°
• γ: 90°
• Cell volume: 1634.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No