Information card for entry 7129179

Structure parameters

• Chemical name: 5AC
• Formula: C31 H36 N2 O3
• Calculated formula: C31 H36 N2 O3
• SMILES: O(c1n(c2c3ncccc3ccc2)c(=O)c2c(c1CCCCCCC)cccc2C)C(=O)C(C)(C)C
• Title of publication: Room-temperature C–H bond alkynylation by merging cobalt and photocatalysts
• Authors of publication: Mandal, Rajib; Barsu, Nagaraju; Garai, Bholanath; Das, Abir; Perekalin, Dmitry; Sundararaju, Basker
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.2757 ± 0.0006 Å
• b: 12.3903 ± 0.0009 Å
• c: 13.7007 ± 0.001 Å
• α: 106.492 ± 0.002°
• β: 95.327 ± 0.002°
• γ: 97.944 ± 0.002°
• Cell volume: 1321.16 ± 0.17 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No