Information card for entry 2237606

Structure parameters

• Chemical name: 3-Bromo-7-methoxy-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole
• Formula: C16 H11 Br N2 O S
• Calculated formula: C16 H11 Br N2 O S
• SMILES: Brc1c(nc2n1c1ccc(OC)cc1s2)c1ccccc1
• Title of publication: 3-Bromo-7-methoxy-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole
• Authors of publication: Bunev, Alexander S.; Sukhonosova, Elena V.; Syrazhetdinova, Dinara R.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o531
• a: 3.8346 ± 0.0004 Å
• b: 9.4848 ± 0.0011 Å
• c: 37.236 ± 0.004 Å
• α: 90°
• β: 91.81 ± 0.002°
• γ: 90°
• Cell volume: 1353.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes