Information card for entry 7115021

Structure parameters

• Formula: C20 H17 N3 O2 S
• Calculated formula: C20 H17 N3 O2 S
• SMILES: S1[C@@]2(N(N=C1c1ccccc1)C[C@H]1[C@@H]2C(=O)N(C1=O)C)c1ccccc1.S1[C@]2(N(N=C1c1ccccc1)C[C@@H]1[C@H]2C(=O)N(C1=O)C)c1ccccc1
• Title of publication: A new tricyclic ring and a nitrogen‒sulfur analogue of the tri-pentagon bowl. Substituted 5,6,7,7a-tetrahydropyrrolo[2,1-b]-1,3,4-thiadiazole-endo-6,7-dicarboxyimides
• Authors of publication: Butler, Richard N.; Smyth, Georgina M.; Cloonan (in part), Martin O.; McArdle, Patrick; Cunningham, Desmond
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 1950
• a: 12.524 ± 0.002 Å
• b: 11.088 ± 0.003 Å
• c: 12.935 ± 0.002 Å
• α: 90°
• β: 99.75 ± 0.02°
• γ: 90°
• Cell volume: 1770.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No