Information card for entry 4514908

Structure parameters

• Formula: C13 H9 N3 O2 S
• Calculated formula: C13 H9 N3 O2 S
• SMILES: s1c(Nc2ccc(N(=O)=O)cc2)nc2c1cccc2
• Title of publication: Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.
• Authors of publication: Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.
• Journal of publication: ACS combinatorial science
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 389 - 399
• a: 19.735 ± 0.009 Å
• b: 5.187 ± 0.003 Å
• c: 25.427 ± 0.015 Å
• α: 90°
• β: 110.875 ± 0.013°
• γ: 90°
• Cell volume: 2432 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0997
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No