Information card for entry 2012145

Structure parameters

• Chemical name: Dimethyl 2-[(2-Methoxycarbonyl-1-methoxycarbonylmethyl-4-pyrrolyl)methylene]- propanedioate
• Formula: C15 H17 N O8
• Calculated formula: C15 H17 N O8
• SMILES: n1(c(cc(c1)/C=C(/C(=O)OC)C(=O)OC)C(=O)OC)CC(=O)OC
• Title of publication: Dimethyl 2-{[2-(methoxycarbonyl)-1-(methoxycarbonylmethyl)pyrrol-4-yl]methylene}propanedioate
• Authors of publication: Lokaj, Jan; Kettmann, Viktor; Milata, Viktor; Hodul, Pavol; Kottaš, Peter; Petrov, Ognyan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 973 - 974
• a: 9.906 ± 0.004 Å
• b: 12.528 ± 0.005 Å
• c: 13.991 ± 0.005 Å
• α: 90°
• β: 105.44 ± 0.04°
• γ: 90°
• Cell volume: 1673.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes