Information card for entry 7120147

Structure parameters

• Formula: C39 H24 N2 O
• Calculated formula: C39 H24 N2 O
• SMILES: o1c(c(c2cccc3[nH]c4c(c23)c1c(c(c4c1ccccc1)c1ccccc1)C#N)c1ccccc1)c1ccccc1
• Title of publication: Rhodium-Catalyzed C2 and C4 C–H Activation/Annulation of 3-(1H-Indol-3-yl)-3-oxopropanenitriles with Internal Alkynes: A Facile Access to Substituted and Fused Carbazoles
• Authors of publication: Zhou, Tao; Li, Bin; Wang, Baiquan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.329 ± 0.003 Å
• b: 21.067 ± 0.003 Å
• c: 16.73 ± 0.003 Å
• α: 90°
• β: 99.622 ± 0.004°
• γ: 90°
• Cell volume: 6369.2 ± 1.8 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No