Information card for entry 1544822

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: c1cc(c2c(c1)cccn2)N1C(=O)[C@H]2[C@@H](C1=O)C2
• Title of publication: Cobalt catalyzed carbonylation of unactivated C(sp(3))-H bonds.
• Authors of publication: Barsu, Nagaraju; Bolli, Shyam Kumar; Sundararaju, Basker
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2431 - 2435
• a: 8.2 ± 0.0008 Å
• b: 12.4012 ± 0.0012 Å
• c: 21.182 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2154 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No