Information card for entry 1518119

Structure parameters

• Formula: C29 H35 N O4
• Calculated formula: C29 H35 N O4
• SMILES: O1[C@@H]2N(CCC[C@@H]2[C@H](C2=C1CC(CC2=O)(C)C)c1ccc(OC)cc1)Cc1ccc(OC)cc1.O1[C@H]2N(CCC[C@H]2[C@@H](C2=C1CC(CC2=O)(C)C)c1ccc(OC)cc1)Cc1ccc(OC)cc1
• 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: 9.3779 ± 0.0008 Å
• b: 9.7764 ± 0.0011 Å
• c: 15.0082 ± 0.0013 Å
• α: 72.336 ± 0.009°
• β: 85.409 ± 0.007°
• γ: 73.35 ± 0.008°
• Cell volume: 1256.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No