Information card for entry 1516615

Structure parameters

• Formula: C22 H25 N O2
• Calculated formula: C22 H25 N O2
• SMILES: N([C@]([C@H]1CCCC(=C1)C)(c1ccccc1)C(=O)OC)c1ccccc1.N([C@@]([C@@H]1CCCC(=C1)C)(c1ccccc1)C(=O)OC)c1ccccc1
• Title of publication: Semiconductor photocatalysis type B: synthesis of unsaturated α-amino esters from imines and olefins photocatalyzed by silica-supported cadmium sulfide
• Authors of publication: Hopfner, Matthias; Weiß, Harald; Meissner, Dieter; Heinemann, Frank W.; Kisch, Horst
• Journal of publication: Photochemical & Photobiological Sciences
• Year of publication: 2002
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 696 - 703
• a: 14.56 ± 0.004 Å
• b: 6.584 ± 0.002 Å
• c: 20.801 ± 0.005 Å
• α: 90°
• β: 109.42 ± 0.02°
• γ: 90°
• Cell volume: 1880.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2126
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No