Information card for entry 1518120

Structure parameters

• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: o1c2ccccc2c2O[C@H]3N(CC[C@H]3[C@@H](c2c1=O)c1ccccc1)Cc1ccccc1.o1c2ccccc2c2O[C@@H]3N(CC[C@@H]3[C@H](c2c1=O)c1ccccc1)Cc1ccccc1
• Title of publication: Microwave-Promoted, Metal- and Catalyst-Free Decarboxylative α,β-Difunctionlization of Secondary α-Amino Acids via Pseudo-Four-Component Reactions.
• Authors of publication: Manjappa, Kiran B.; Jhang, Wei-Fang; Huang, Shin-Yi; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5690 - 5693
• a: 9.8063 ± 0.0004 Å
• b: 15.3229 ± 0.0005 Å
• c: 14.4437 ± 0.0005 Å
• α: 90°
• β: 99.159 ± 0.002°
• γ: 90°
• Cell volume: 2142.65 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No