Information card for entry 7131631

Structure parameters

• Formula: C31 H22 N2 O
• Calculated formula: C31 H22 N2 O
• SMILES: O/N=C\1C2(N(c3c1cccc3)C)C(=C(c1c2cccc1)c1ccccc1)C#Cc1ccccc1
• Title of publication: Rhodium(III)-catalyzed mild and regioselective dearomative spirocyclization of 2-aryl-3-nitrosoindoles with alkynes.
• Authors of publication: Li, Cheng; Zhao, Bin; Mao, Guojiang; Deng, Guo-Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 46
• Pages of publication: 7044 - 7047
• a: 10.2696 ± 0.0012 Å
• b: 10.3708 ± 0.0013 Å
• c: 12.6585 ± 0.0013 Å
• α: 90.132 ± 0.009°
• β: 110.122 ± 0.01°
• γ: 104.018 ± 0.01°
• Cell volume: 1222.8 ± 0.3 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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: 0.0921
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No