Information card for entry 1507874

Structure parameters

• Formula: C19 H30 N2 O4
• Calculated formula: C19 H30 N2 O4
• SMILES: O=C(NC(C(=O)N(CC)CC)CC(C)C)c1cc(OC)cc(OC)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: 17.7595 ± 0.001 Å
• b: 18.1 ± 0.0005 Å
• c: 12.1792 ± 0.0004 Å
• α: 90°
• β: 94.101 ± 0.003°
• γ: 90°
• Cell volume: 3904.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No