Information card for entry 4022085

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O1C2=C(C(c3c(OC)cccc3)CC1=O)C=CC=CC2
• Title of publication: An N-Heterocyclic Carbene-Catalyzed [8 + 3] Annulation of Tropone and Enals via Homoenolate
• Authors of publication: Vijay Nair; Manojkumar Poonoth; Sreekumar Vellalath; Eringathodi Suresh; Rajasekaran Thirumalai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8964 - 8965
• a: 7.525 ± 0.002 Å
• b: 8.893 ± 0.003 Å
• c: 11.94 ± 0.003 Å
• α: 98.191 ± 0.005°
• β: 103.853 ± 0.005°
• γ: 114.504 ± 0.004°
• Cell volume: 678.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No