Information card for entry 7206307

Structure parameters

• Chemical name: Diethyl N,N'-[1,3-(2-methyl)phenylene]dioxamalate
• Formula: C15 H18 N2 O6
• Calculated formula: C15 H18 N2 O6
• SMILES: O=C(Nc1c(c(NC(=O)C(=O)OCC)ccc1)C)C(=O)OCC
• Title of publication: Supramolecular architectures of conformationally controlled 1,3-phenyl-dioxalamic molecular clefts through hydrogen bonding and steric restraints
• Authors of publication: González-González, Juan Saulo; Martínez-Martínez, Francisco Javier; Peraza Campos, Ana Lilia; de Jesus Rosales-Hoz, Maria; García-Báez, Efrén V.; Padilla-Martínez, Itzia I.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4748
• a: 8.2302 ± 0.0012 Å
• b: 23.218 ± 0.003 Å
• c: 8.1795 ± 0.0012 Å
• α: 90°
• β: 94.665 ± 0.002°
• γ: 90°
• Cell volume: 1557.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No