Information card for entry 1507089

Structure parameters

• Chemical name: 4-Methoxyphenyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-methanol
• Formula: C20 H16 N2 O2 S
• Calculated formula: C20 H16 N2 O2 S
• SMILES: s1c2ncnc(c2cc1c1ccccc1)[C@@H](O)c1ccc(OC)cc1
• Title of publication: 4-metalated condensed pyrimidines: their preparation and reaction with aldehydes under Barbier-type conditions.
• Authors of publication: Therkelsen, Frans D.; Rottländer, Mario; Thorup, Niels; Pedersen, Erik Bjerregaard
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1991 - 1994
• a: 5.8532 ± 0.0004 Å
• b: 14.5436 ± 0.001 Å
• c: 19.3274 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1645.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No