Information card for entry 7150642

Structure parameters

• Chemical name: Dimethyl 4-hydroxy-2,5-dimethylisophthalate
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O=C(OC)c1c(O)c(cc(c1C)C(=O)C)C
• Title of publication: Diversity-oriented synthesis of 1-hydroxy-2,4-benzodioates by regioselective [3+3] cyclocondensations of 1,3-bis(silyloxy)-1,3-butadienes with 3-alkoxy- and 3-silyloxy-2-alkoxycarbonyl-2-en-1-ones
• Authors of publication: Shkoor, Mohanad; Riahi, Abdolmajid; Fatunsin, Olumide; Hussain, Ibrar; Yawer, Mirza A.; Lubbe, Mathias; Reim, Stefanie; Reinke, Helmut; Fischer, Christine; Langer, Peter
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2182 - 2186
• a: 7.4507 ± 0.0004 Å
• b: 10.6081 ± 0.0006 Å
• c: 14.7549 ± 0.0009 Å
• α: 77.052 ± 0.004°
• β: 78.918 ± 0.003°
• γ: 81.775 ± 0.003°
• Cell volume: 1109.24 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No