Information card for entry 4023772

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: OC(=O)CC(n1nc(cc1c1ccccc1)CCCC)C
• Title of publication: 1,3-Dipolar Cycloadditions of Acetylenic Sulfones in Solution and on Solid Supports
• Authors of publication: Detian Gao; Huimin Zhai; Masood Parvez; Thomas G. Back
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8057 - 8068
• a: 11.668 ± 0.001 Å
• b: 13.035 ± 0.002 Å
• c: 10.274 ± 0.002 Å
• α: 90°
• β: 91.47 ± 0.009°
• γ: 90°
• Cell volume: 1562.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No