Information card for entry 4036126

Structure parameters

• Formula: C38 H48 N4 O
• Calculated formula: C38 H48 N4 O
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1)/C(=N/C1CCCCC1)NC1CCCCC1
• Title of publication: Chiral bifunctional guanidine-catalyzed enantioselective Aza-Henry reaction of isatin-derived ketimines.
• Authors of publication: Fang, Bing; Liu, Xiaohua; Zhao, Jiannan; Tang, Yu; Lin, Lili; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3332 - 3338
• a: 11.1565 ± 0.0003 Å
• b: 9.6548 ± 0.0002 Å
• c: 15.7965 ± 0.0004 Å
• α: 90°
• β: 103.487 ± 0.002°
• γ: 90°
• Cell volume: 1654.58 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No