Information card for entry 7150643

Structure parameters

• Chemical name: Dimethyl 4'-chloro-2-hydroxy-4-methylbiphenyl-3,5-dicarboxylate
• Formula: C17 H15 Cl O5
• Calculated formula: C17 H15 Cl O5
• 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: 4.0186 ± 0.0002 Å
• b: 33.9422 ± 0.0015 Å
• c: 11.3074 ± 0.0005 Å
• α: 90°
• β: 98.435 ± 0.003°
• γ: 90°
• Cell volume: 1525.65 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No