Information card for entry 2203078

Structure parameters

• Chemical name: Diethyl 2-(4-nitrophenyl)malonate
• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: c1(ccc(cc1)C(C(=O)OCC)C(=O)OCC)N(=O)=O
• Title of publication: Diethyl 2-(4-nitrophenyl)malonate forms a hydrogen-bonded chain of rings
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o60 - o62
• a: 11.9275 ± 0.0006 Å
• b: 13.8407 ± 0.0008 Å
• c: 8.4595 ± 0.0003 Å
• α: 90°
• β: 99.192 ± 0.003°
• γ: 90°
• Cell volume: 1378.6 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes