Information card for entry 1507871

Structure parameters

• Formula: C17 H25 Br N2 O2
• Calculated formula: C17 H25 Br N2 O2
• SMILES: Brc1cc(ccc1)C(=O)NC(C(=O)N(CC)CC)CC(C)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: 19.4581 ± 0.0012 Å
• b: 10.7052 ± 0.0004 Å
• c: 19.6599 ± 0.0015 Å
• α: 90°
• β: 118.389 ± 0.009°
• γ: 90°
• Cell volume: 3602.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0967
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No