Information card for entry 4021503

Structure parameters

• Common name: Benzo[c]oxepin
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1Cc2c([C@H]([C@H](O)C1)c1ccccc1)c(OC)cc(OC)c2.O1Cc2c([C@@H]([C@@H](O)C1)c1ccccc1)c(OC)cc(OC)c2
• Title of publication: Boron Trifluoride-Induced, New Stereospecific Rearrangements of Chiral Epoxy Ethers. Ready Access to Enantiopure 4-(Diarylmethyl)-1,3-dioxolanes and 4,5-Disubstituted Tetrahydrobenzo[c]oxepin-4-ols
• Authors of publication: Gabriela Islas-González; Jordi Benet-Buchholz; Miguel A. Maestro; Antoni Riera; Miquel A. Pericàs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1537 - 1544
• a: 14.8358 ± 0.0016 Å
• b: 5.6888 ± 0.0006 Å
• c: 17.707 ± 0.002 Å
• α: 90°
• β: 99.434 ± 0.004°
• γ: 90°
• Cell volume: 1474.2 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No