Information card for entry 1507868

Structure parameters

• Formula: C17 H25 N3 O4
• Calculated formula: C17 H25 N3 O4
• SMILES: O=C(NC(C(=O)N(CC)CC)CC(C)C)c1cccc(N(=O)=O)c1
• Title of publication: A simple chiral recognition system to investigate substituent effects on π-π interactions.
• Authors of publication: Snyder, Seth E.; Huang, Bin-Syuan; Chen, Yu-Tzu; Lin, Huei-Shian; Carey, James R.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3442 - 3445
• a: 12.0999 ± 0.0006 Å
• b: 20.0216 ± 0.001 Å
• c: 16.0201 ± 0.0008 Å
• α: 90°
• β: 97.157 ± 0.001°
• γ: 90°
• Cell volume: 3850.8 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No