Information card for entry 7204523

Structure parameters

• Formula: C13 H11 N3 O2 S
• Calculated formula: C13 H11 N3 O2 S
• SMILES: S1C=NN2C[C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@H]12.S1C=NN2C[C@@H]3[C@@H](C(=O)N(C3=O)c3ccccc3)[C@@H]12
• Title of publication: A new tricyclic ring and a nitrogen???sulfur analogue of the tri-pentagon bowl: cycloaddition reactions of the unstablised 1,3,4-thiadiazolium-3-methanide 1,3-dipole: steric influences on the endo-effect: substituted pyrrolo[2,1-b]-1,3,4-thiadiazole systems: azolium 1,3-dipoles
• Authors of publication: Butler, Richard N.; Smyth, Georgina M.; McArdle, Patrick; Cunningham, Desmond
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2851
• a: 10.537 ± 0.002 Å
• b: 11.71 ± 0.004 Å
• c: 12.259 ± 0.002 Å
• α: 117.58 ± 0.02°
• β: 99.77 ± 0.01°
• γ: 99.9 ± 0.02°
• Cell volume: 1265.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No