Information card for entry 2230545

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-{2-[bis(prop-2-yn-1-yl)amino]phenyl}carbamate
• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: N(c1c(N(CC#C)CC#C)cccc1)C(=O)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl <i>N</i>-{2-[bis(prop-2-yn-1-yl)amino]phenyl}carbamate
• Authors of publication: Singh, Manavendra K.; Agarwal, Alka; Mahawar, Charu; Awasthi, Satish K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1382
• a: 19.1936 ± 0.0012 Å
• b: 8.7181 ± 0.0004 Å
• c: 19.7619 ± 0.0009 Å
• α: 90°
• β: 99.513 ± 0.005°
• γ: 90°
• Cell volume: 3261.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes