Information card for entry 4028994

Structure parameters

• Formula: C32 H33 N3 O3
• Calculated formula: C32 H33 N3 O3
• SMILES: [NH+](C)(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1C#Cc1ccccc1C([O-])=CC(=O)c1ccccc1
• Title of publication: Synthesis and characterization of binary-complex models of ureas and 1,3-dicarbonyl compounds: deeper insights into reaction mechanisms using snap-shot structural analysis.
• Authors of publication: Azuma, Takumi; Kobayashi, Yusuke; Sakata, Ken; Sasamori, Takahiro; Tokitoh, Norihiro; Takemoto, Yoshiji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1805 - 1817
• a: 9.6008 ± 0.0001 Å
• b: 12.0613 ± 0.0002 Å
• c: 22.8444 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2645.34 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No