Information card for entry 1507869

Structure parameters

• Formula: C18 H28 N2 O2
• Calculated formula: C18 H27 N2 O2
• SMILES: O=C(NC(C(=O)N(CC)CC)CC(C)C)c1cccc(c1)C
• 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: 19.5529 ± 0.0009 Å
• b: 10.7474 ± 0.0004 Å
• c: 19.5495 ± 0.001 Å
• α: 90°
• β: 117.843 ± 0.006°
• γ: 90°
• Cell volume: 3632.6 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No