Information card for entry 7204522

Structure parameters

• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: S1[C@@]2(N(N=C1c1ccccc1)CC[C@@H]2C#N)c1ccccc1.S1[C@]2(N(N=C1c1ccccc1)CC[C@H]2C#N)c1ccccc1
• 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: 12.4385 ± 0.0019 Å
• b: 6.0956 ± 0.0011 Å
• c: 20.623 ± 0.004 Å
• α: 90°
• β: 102.514 ± 0.013°
• γ: 90°
• Cell volume: 1526.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No