Information card for entry 1507870

Structure parameters

• Formula: C18 H28 N2 O3
• Calculated formula: C18 H28 N2 O3
• SMILES: O=C(NC(C(=O)N(CC)CC)CC(C)C)c1cccc(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: 18.1522 ± 0.0012 Å
• b: 11.5989 ± 0.0008 Å
• c: 18.603 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3916.8 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No