Information card for entry 4026237

Structure parameters

• Chemical name: rac-2,2',5,5'-Tetrahydro-11,11'-binaphtho[2,3-b]oxepine
• Formula: C31 H25 O2
• Calculated formula: C31 H25 O2
• Title of publication: Synthesis and Conformation of Chiral Biheteroaryls
• Authors of publication: Wanchai Pluempanupat; Michael Abraham; Lothar Brecker; Peter Wolschann; Alfred Karpfen; Vladimir B. Arion; Michael Widhalm
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3222 - 3230
• a: 16.648 ± 0.003 Å
• b: 9.1111 ± 0.0018 Å
• c: 29.258 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4437.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2658
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No