Information card for entry 1506551

Structure parameters

• Formula: C29 H36 F3 N2 O3.5
• Calculated formula: C29 H36 F3 N2 O3.5
• SMILES: o1c(c2ccc(cc2)C(F)(F)F)c(c(c1N(C(C)(C)C)CCNC(C)(C)C)c1ccccc1)C(=O)OC.O
• Title of publication: Two unprecedented multicomponent reactions involving N-heterocyclic carbenes, activated acetylenes, and aldehydes.
• Authors of publication: Nair, Vijay; Sreekumar, V.; Bindu, S.; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2297 - 2300
• a: 15.9393 ± 0.0014 Å
• b: 29.73 ± 0.003 Å
• c: 12.2145 ± 0.0011 Å
• α: 90°
• β: 92.481 ± 0.002°
• γ: 90°
• Cell volume: 5782.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No