Information card for entry 4021502

Structure parameters

• Formula: C30 H29 N O6 S2
• Calculated formula: C30 H29 N O6 S2
• 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: 9.3773 ± 0.0009 Å
• b: 28.293 ± 0.003 Å
• c: 10.4971 ± 0.0011 Å
• α: 90°
• β: 93.167 ± 0.002°
• γ: 90°
• Cell volume: 2780.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No