Information card for entry 1506560

Structure parameters

• Formula: C13 H13 N O6
• Calculated formula: C13 H13 N O6
• SMILES: O=N(=O)c1ccc(/C=C(\CC(=O)OC)C(=O)OC)cc1
• Title of publication: Unexpected reaction of dimethyl acetylenedicarboxylate with in situ generated arylketenes catalyzed by 1-methylimidazole.
• Authors of publication: Ding, Hanfeng; Ma, Cheng; Yang, Yewei; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2125 - 2127
• a: 8.136 ± 0.001 Å
• b: 8.542 ± 0.002 Å
• c: 10.627 ± 0.003 Å
• α: 84.959 ± 0.006°
• β: 73.671 ± 0.007°
• γ: 69.347 ± 0.005°
• Cell volume: 663.2 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No