Information card for entry 4512677

Structure parameters

• Formula: C20 H18 N2 O4 S
• Calculated formula: C20 H18 N2 O4 S
• SMILES: S1C2(C3Oc4c(C(=O)N3c3c1cccc3)cc(N(=O)=O)cc4)CCCCC2
• Title of publication: Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.
• Authors of publication: Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 202 - 207
• a: 9.3579 ± 0.0002 Å
• b: 13.4701 ± 0.0003 Å
• c: 14.2923 ± 0.0004 Å
• α: 88.8035 ± 0.0012°
• β: 81.1389 ± 0.0012°
• γ: 78.233 ± 0.0013°
• Cell volume: 1742.56 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No