Information card for entry 2207596

Structure parameters

• Chemical name: Dimethyl dipropargylmalonate
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: C(CC#C)(CC#C)(C(=O)OC)C(=O)OC
• Title of publication: Dimethyl dipropargylmalonate
• Authors of publication: Bolte, Michael; Naumann, Frank; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4025 - o4027
• a: 8.26 ± 0.001 Å
• b: 9.706 ± 0.001 Å
• c: 7.77 ± 0.001 Å
• α: 90°
• β: 117.45 ± 0.01°
• γ: 90°
• Cell volume: 552.8 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes