Information card for entry 1503661

Structure parameters

• Formula: C23 H20 N2 O5 S
• Calculated formula: C23 H20 N2 O5 S
• SMILES: S(=O)(C)C.O1C(=C(C(C2=C1C(=O)c1c(C2=O)cccc1)c1ccc(OC)cc1)C#N)N
• Title of publication: Novel One-Pot Three- and Pseudo-Five-Component Reactions: Synthesis of Functionalized Benzo[g]- and Dihydropyrano[2,3-g]chromene Derivatives
• Authors of publication: Shaabani, Ahmad; Ghadari, Rahim; Ghasemi, Sabrieh; Pedarpour, Milad; Rezayan, Ali Hossein; Sarvary, Afshin; Ng, Seik Weng
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 956
• a: 10.3181 ± 0.0001 Å
• b: 18.679 ± 0.0003 Å
• c: 11.1566 ± 0.0002 Å
• α: 90°
• β: 105.516 ± 0.001°
• γ: 90°
• Cell volume: 2071.87 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No