Information card for entry 4101544

Structure parameters

• Formula: C28 H23 Cl O
• Calculated formula: C28 H23 Cl O
• SMILES: Clc1ccc(C2=C[C@H](c3ccc(OC)cc3)[C@@H](c3c4c(ccc3)cccc4)C2)cc1.Clc1ccc(C2=C[C@@H](c3ccc(OC)cc3)[C@H](c3c4c(ccc3)cccc4)C2)cc1
• Title of publication: N-heterocyclic carbene-catalyzed reaction of chalcones and enals via homoenolate: an efficient synthesis of 1,3,4-trisubstituted cyclopentenes.
• Authors of publication: Nair, Vijay; Vellalath, Sreekumar; Poonoth, Manojkumar; Suresh, Eringathodi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 27
• Pages of publication: 8736 - 8737
• a: 6.1079 ± 0.0012 Å
• b: 8.0645 ± 0.0016 Å
• c: 21.987 ± 0.004 Å
• α: 90.455 ± 0.003°
• β: 97.882 ± 0.004°
• γ: 92.898 ± 0.004°
• Cell volume: 1071.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1246
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No