Information card for entry 4028584

Structure parameters

• Formula: C17 H13 N3 O3 S2
• Calculated formula: C17 H13 N3 O3 S2
• SMILES: s1c2ncn(S(=O)(=O)c3ccc(cc3)C#N)c(=O)c2c2CCCCc12
• 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: 12.106 ± 0.0004 Å
• b: 26.2262 ± 0.0009 Å
• c: 5.0256 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.6 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No