Information card for entry 4028580

Structure parameters

• Formula: C25 H22 N4 O3 S2
• Calculated formula: C25 H22 N4 O3 S2
• SMILES: C(c1ccccc1)N(c1nc2c(c(n1)OS(=O)(=O)c1ccc(cc1)C#N)c1CCCCc1s2)C
• Title of publication: Regioselective Sulfonylation and N- to O-Sulfonyl Migration of Quinazolin-4(3H)-ones and Analogous Thienopyrimidin-4(3H)-ones
• Authors of publication: Matthias D. Mertens; Markus Pietsch; Gregor Schnakenburg; Michael Gütschow
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8966 - 8979
• a: 10.2872 ± 0.0003 Å
• b: 10.4831 ± 0.0004 Å
• c: 11.0788 ± 0.0004 Å
• α: 82.6096 ± 0.0016°
• β: 85.8594 ± 0.0014°
• γ: 80.255 ± 0.003°
• Cell volume: 1166.18 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No