Information card for entry 1553203

Structure parameters

• Common name: TNY-TE-09
• Chemical name: Benzoic acid 2-(cyclohexyl-phenyl-amino)-1-phenyl-ethyl ester
• Formula: C27 H29 N O2
• Calculated formula: C27 H29 N O2
• SMILES: O(C(=O)c1ccccc1)C(CN(C1CCCCC1)c1ccccc1)c1ccccc1
• Title of publication: Employing carboxylic acids in aryne multicomponent coupling triggered by aziridines/azetidines
• Authors of publication: Roy, Tony; Bhojgude, Sachin Suresh; Kaicharla, Trinadh; Thangaraj, Manikandan; Garai, Bikash; Biju, Akkattu T.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 71
• a: 15.5737 ± 0.0005 Å
• b: 12.7774 ± 0.0004 Å
• c: 11.4615 ± 0.0003 Å
• α: 90°
• β: 91.399 ± 0.003°
• γ: 90°
• Cell volume: 2280.06 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No