Information card for entry 2242116

Structure parameters

• Chemical name: <i>tert</i>-Butyl (5-chloropenta-2,4-diyn-1-yl)carbamate
• Formula: C10 H12 Cl N O2
• Calculated formula: C10 H12 Cl N O2
• SMILES: C(#CC#CCNC(=O)OC(C)(C)C)Cl
• Title of publication: Isomorphous crystal structures of chlorodiacetylene and iododiacetylene derivatives: simultaneous hydrogen and halogen bonds on carbonyl
• Authors of publication: Baillargeon, Pierre; Rahem, Tarik; Caron-Duval, Édouard; Tremblay, Jacob; Fortin, Cloé; Blais, Étienne; Fan, Victor; Fortin, Daniel; Dory, Yves L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1175 - 1179
• a: 10.336 ± 0.003 Å
• b: 9.171 ± 0.003 Å
• c: 11.87 ± 0.003 Å
• α: 90°
• β: 100.656 ± 0.005°
• γ: 90°
• Cell volume: 1105.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes