Information card for entry 1546241

Structure parameters

• Formula: C41 H34 F3 N3 O2
• Calculated formula: C41 H34 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(C2N=C3N(C(C#Cc4ccccc4)(C=2)c2ccccc2)c2c(N3CCC3=CCCCC3)ccc(c2)C(=O)OC)cc1
• Title of publication: Cascade Synthesis of Benzimidazole-Linked Pyrroles via Copper Catalyzed Oxidative Cyclization and Ketonization.
• Authors of publication: Ye, Tzuen-Yang; Selvaraju, Manikandan; Sun, Chung-Ming
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3103 - 3106
• a: 9.5081 ± 0.0013 Å
• b: 13.6271 ± 0.0019 Å
• c: 14.3689 ± 0.0019 Å
• α: 105.485 ± 0.007°
• β: 106.87 ± 0.007°
• γ: 99.403 ± 0.008°
• Cell volume: 1657.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No