Information card for entry 1518178

Structure parameters

• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: O1c2c(c3n(Cc4ccccc4)c4ccccc4c3C1=O)cccc2
• 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: 8.4366 ± 0.0006 Å
• b: 8.812 ± 0.0006 Å
• c: 11.1014 ± 0.0008 Å
• α: 83.374 ± 0.006°
• β: 87.099 ± 0.006°
• γ: 87.095 ± 0.006°
• Cell volume: 817.91 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1082
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No