Information card for entry 4028585

Structure parameters

• Formula: C25 H32 N2 O3 S2
• Calculated formula: C25 H32 N2 O3 S2
• SMILES: s1c2ncnc(OS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)c2c2c1CCCC2
• 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: 10.1559 ± 0.0002 Å
• b: 9.6338 ± 0.0001 Å
• c: 26.2933 ± 0.0006 Å
• α: 90°
• β: 111.841 ± 0.001°
• γ: 90°
• Cell volume: 2387.88 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No