Information card for entry 7059697

Structure parameters

• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• Title of publication: Structure‒property relationship studies of 3-acyl-substituted furans: the serendipitous identification and characterization of a new non-classical hydrogen bond donor moiety
• Authors of publication: Rodrigues, Daniel A.; Pinheiro, Pedro de Sena M.; S. Sagrillo, Fernanda; R. Freitas, Maria Clara; A. Alves, Marina; Thota, Sreekanth; Tinoco, Luzineide W.; Magalhães, Alvicler; Sant’Anna, Carlos M. R.; Fraga, Carlos A. M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 10994 - 11005
• a: 4.8356 ± 0.0008 Å
• b: 19.976 ± 0.004 Å
• c: 12.518 ± 0.003 Å
• α: 90°
• β: 95.013 ± 0.005°
• γ: 90°
• Cell volume: 1204.6 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1608
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No