Information card for entry 1503649

Structure parameters

• Formula: C22 H17 N O S
• Calculated formula: C22 H17 N O S
• SMILES: S1c2c(c3c(nc2c2c(OC)cccc2)ccc2c3cccc2)CC1
• Title of publication: Efficient Method for the Synthesis of Pyranoquinoline, Thiopyranoquinoline, Thienoquinoline, and Naphtho[2,7]naphthyridine Derivatives Catalyzed by Iodine
• Authors of publication: Wang, Xiang-Shan; Li, Qing; Wu, Jian-Rong; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 433
• a: 28.2746 ± 0.0006 Å
• b: 7.6602 ± 0.0002 Å
• c: 7.6661 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.39 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No