Information card for entry 2237646

Structure parameters

• Chemical name: Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
• Formula: C25 H20 O5 S
• Calculated formula: C24.991 H19.991 O5 S0.997
• SMILES: COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@@]1(c1ccc(cc1)C)c1c2cccc1)c1cccs1.COC(=O)C1=C(C(=O)OC)[C@]2(O[C@]1(c1ccc(cc1)C)c1c2cccc1)c1cccs1
• Title of publication: Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
• Authors of publication: Balakrishnan, B.; Nandakumar, Meganathan; Seshadri, Pandamangalam R.; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o498 - o499
• a: 7.5966 ± 0.0015 Å
• b: 10.877 ± 0.002 Å
• c: 13.515 ± 0.003 Å
• α: 91.339 ± 0.005°
• β: 93.456 ± 0.004°
• γ: 100.129 ± 0.005°
• Cell volume: 1096.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes