Information card for entry 1518179

Structure parameters

• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: O=C(Oc1ccccc1)c1cn(c2c1cccc2)Cc1ccccc1
• Title of publication: Pd-catalyzed C-H carbonylation of (hetero)arenes with formates and intramolecular dehydrogenative coupling: a shortcut to indolo[3,2-c]coumarins.
• Authors of publication: Wu, Jie; Lan, Jingbo; Guo, Siyuan; You, Jingsong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5862 - 5865
• a: 11.7149 ± 0.00016 Å
• b: 11.30687 ± 0.00012 Å
• c: 13.08437 ± 0.00017 Å
• α: 90°
• β: 95.1593 ± 0.0012°
• γ: 90°
• Cell volume: 1726.12 ± 0.04 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No