Information card for entry 4021341

Structure parameters

• Formula: C42 H44 N4 O8
• Calculated formula: C42 H44 N4 O8
• SMILES: [C@@H]12[C@H]([C@@H]([C@@H](CC1)C2)OC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1.[C@@H]12[C@@H]([C@H]([C@@H](CC1)C2)OC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1
• Title of publication: Synthesis and Characterization of Norbornanediol Isomers and Their Fluorinated Analogues
• Authors of publication: Scott M. Grayson; Brian K. Long; Shiro Kusomoto; Brian P. Osborn; Ryan P. Callahan; Charles R. Chambers; C. Grant Willson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 341 - 344
• a: 36.105 ± 0.002 Å
• b: 9.575 ± 0.0006 Å
• c: 24.62 ± 0.002 Å
• α: 90°
• β: 118.32 ± 0.003°
• γ: 90°
• Cell volume: 7492.6 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1912
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No