Information card for entry 2005945

Structure parameters

• Chemical name: dimethyl syn-(Z)-2-(4-methylphenyl- methylene)-3-(1,5,5-trimethyl-1,3,4,5- tetrahydro-2H-pyrrolidene)-butanedioate
• Formula: C21 H27 N O4
• Calculated formula: C21 H27 N O4
• SMILES: COC(=O)C(=C\c1ccc(cc1)C)/C(C(=O)OC)=C1CCC(C)(C)N1C
• Title of publication: A Functionalized Dimethyl 1,3-Butadiene-2,3-dicarboxylate
• Authors of publication: Zellmer, D.; Niewa, R.; Preut, H.; Kreher, R. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 251 - 253
• a: 9.736 ± 0.003 Å
• b: 11.021 ± 0.004 Å
• c: 11.147 ± 0.006 Å
• α: 88.07 ± 0.04°
• β: 65.79 ± 0.03°
• γ: 66.1 ± 0.04°
• Cell volume: 984.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.1125
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No