Information card for entry 1553163

Structure parameters

• Formula: C23 H27 N O3
• Calculated formula: C23 H27 N O3
• SMILES: O(C(c1ccc(C)cc1)C(=O)NC1CCCCC1)C(=O)c1ccc(cc1)C
• Title of publication: Synthesis of Passerini adducts from aldehydes and isocyanides under the auxiliary of water
• Authors of publication: Li, Ming; Qiu, Bin; Kong, Xiang-Jing; Wen, Li-Rong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1326
• a: 10.695 ± 0.002 Å
• b: 21.389 ± 0.004 Å
• c: 9.1312 ± 0.0018 Å
• α: 90°
• β: 99.66 ± 0.03°
• γ: 90°
• Cell volume: 2059.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1696
• Residual factor for significantly intense reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No