Information card for entry 2209912

Structure parameters

• Chemical name: Diethyl diprop-2-ynylmalonate
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: O=C(OCC)C(CC#C)(CC#C)C(=O)OCC
• Title of publication: Diethyl diprop-2-ynylmalonate
• Authors of publication: Ye-Fei Nan; Yu-Ping Wei; Xiao-Xiao Li; Chang-Hua Hua; Liang-Dong Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3233 - o3234
• a: 17.695 ± 0.004 Å
• b: 8.361 ± 0.0009 Å
• c: 8.805 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes