Information card for entry 4028686

Structure parameters

• Formula: C18 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: O=C(c1c(c(oc1C)Cc1c(O)cccc1)CC(C)C)C
• Title of publication: Acid Catalyzed Ring Transformation of Benzofurans to Tri- and Tetrasubstituted Furans
• Authors of publication: Seema Dhiman; S. S. V. Ramasastry
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10427 - 10436
• a: 10.9516 ± 0.0007 Å
• b: 7.0293 ± 0.0004 Å
• c: 21.4714 ± 0.0013 Å
• α: 90°
• β: 99.065 ± 0.004°
• γ: 90°
• Cell volume: 1632.27 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No