Information card for entry 4028581

Structure parameters

• Formula: C21 H23 N3 O4 S2
• Calculated formula: C21 H23 N3 O4 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)Oc1c2c3CCCCc3sc2nc(N2CCOCC2)n1
• 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: 8.6438 ± 0.0004 Å
• b: 20.1707 ± 0.0011 Å
• c: 12.4655 ± 0.0007 Å
• α: 90°
• β: 110.431 ± 0.003°
• γ: 90°
• Cell volume: 2036.66 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No