Information card for entry 2232074

Structure parameters

• Chemical name: 2-(5-Bromopyridin-3-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridine- 5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
• Formula: C18 H13 Br N4 O3 S3
• Calculated formula: C18 H13 Br N4 O3 S3
• SMILES: s1ccc(S(=O)(=O)N2Cc3ccsc3CC2)c1c1oc(nn1)c1cncc(Br)c1
• Title of publication: 2-(5-Bromopyridin-3-yl)-5-[3-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridine-5-ylsulfonyl)thiophen-2-yl]-1,3,4-oxadiazole
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Rai, Sankappa; Isloor, A. M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2743 - o2744
• a: 7.0327 ± 0.0014 Å
• b: 7.6488 ± 0.0015 Å
• c: 36.939 ± 0.007 Å
• α: 90°
• β: 91.315 ± 0.005°
• γ: 90°
• Cell volume: 1986.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0991
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes