Information card for entry 4516700

Structure parameters

• Formula: C38 H27 N O
• Calculated formula: C38 H27 N O
• SMILES: n1c2c(C3=C(C(=C(C3(O)c3ccccc3)c3ccccc3)c3ccccc3)c3ccccc3)cccc2ccc1
• Title of publication: Synthesis of Cyclopentadienols by Rhodium-Catalyzed C‒H Activation of 8-Formylquinolines and [2+2+1] Carbocyclization with Alkynes
• Authors of publication: Li, Xingwei; Yang, Xifa; Qi, Zisong
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6372
• a: 11.23 ± 0.003 Å
• b: 12.753 ± 0.003 Å
• c: 20.255 ± 0.004 Å
• α: 85.686 ± 0.005°
• β: 80.147 ± 0.006°
• γ: 74.114 ± 0.006°
• Cell volume: 2747.7 ± 1.1 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: 0.1525
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No