Information card for entry 2238015

Structure parameters

• Chemical name: Dimethyl 2-(4-methylbenzylidene)malonate
• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: COC(=O)C(=Cc1ccc(cc1)C)C(=O)OC
• Title of publication: Dimethyl 2-(4-methylbenzylidene)malonate
• Authors of publication: Barakat, Assem; Al-Majid, Abdullah Mohammed; Mabkhot, Yahia Nasser; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o919
• a: 14.0516 ± 0.0006 Å
• b: 7.7446 ± 0.0003 Å
• c: 12.5113 ± 0.0005 Å
• α: 90°
• β: 113.727 ± 0.001°
• γ: 90°
• Cell volume: 1246.44 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes