Information card for entry 7056811

Structure parameters

• Common name: SP123
• Formula: C21 H18 N4 O3 S
• Calculated formula: C21 H18 N4 O3 S
• SMILES: S(C1c2c(N)c(c(nc2Oc2c1ccc(OC)c2)N)C#N)c1ccc(OC)cc1
• Title of publication: Understanding the structure and reactivity of the C–S linkage in biologically active 5-arylthio-5H-chromenopyridines
• Authors of publication: Grice, Kyle A.; Patil, Renukadevi; Ghosh, Anandita; Paner, Jesse D.; Guerrero, Michael A.; Camacho, Ehxciquiel Jaeroume M.; Sun Cao, Phoebus; Niyazi, Aeshah H.; Zainab, Sitwat; Sommer, Roger D.; Waris, Gulam; Patil, Shivaputra
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 1151
• a: 21.6226 ± 0.0004 Å
• b: 14.4826 ± 0.0004 Å
• c: 13.0479 ± 0.0003 Å
• α: 90°
• β: 112.052 ± 0.002°
• γ: 90°
• Cell volume: 3787.05 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1053
• 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