Information card for entry 4026238

Structure parameters

• Chemical name: (R)-1,1'-bis(methylsulfonyl)-2,2',5,5'-tetrahydro-1H,1'H- 11,11'-binaphtho[2,3-b]azepine#
• Formula: C30 H28 N2 O4 S2
• Calculated formula: C30 H28 N2 O4 S2
• SMILES: S(=O)(=O)(N1CC=CCc2cc3c(cccc3)c(c12)c1c2ccccc2cc2CC=CCN(S(=O)(=O)C)c12)C
• 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: 10.6948 ± 0.0003 Å
• b: 10.6948 ± 0.0003 Å
• c: 40.1721 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3979.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No