Information card for entry 1506240

Structure parameters

• Formula: C40 H32 N2
• Calculated formula: C40 H32 N2
• SMILES: N(=C\C=C\c1ccccc1)/[C@@H]([C@H](/N=C/C=C/c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12.N(=C\C=C\c1ccccc1)/[C@H]([C@@H](/N=C/C=C/c1ccccc1)c1cccc2ccccc12)c1cccc2ccccc12
• Title of publication: Substrate-directed stereoselectivity in vicinal diamine-catalyzed synthesis of warfarin.
• Authors of publication: Kim, Hyunwoo; Yen, Cindy; Preston, Philippa; Chin, Jik
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5239 - 5242
• a: 36.957 ± 0.003 Å
• b: 9.8273 ± 0.0009 Å
• c: 16.7524 ± 0.0017 Å
• α: 90°
• β: 104.949 ± 0.004°
• γ: 90°
• Cell volume: 5878.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1834
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No