Information card for entry 2239490

Structure parameters

• Chemical name: 3-Bromo-2-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,3-benzothiazolo[3,2-<i>a</i>]imidazole
• Formula: C16 H15 Br N2 S2
• Calculated formula: C16 H15 Br N2 S2
• SMILES: CSc1ccc(cc1)c1nc2n(c1Br)c1c(s2)CCCC1
• Title of publication: 3-Bromo-2-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro-1,3-benzothiazolo[3,2-<i>a</i>]imidazole
• Authors of publication: Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o596 - o597
• a: 7.3132 ± 0.0003 Å
• b: 7.5663 ± 0.0003 Å
• c: 14.4543 ± 0.0007 Å
• α: 95.033 ± 0.001°
• β: 97.188 ± 0.001°
• γ: 101.938 ± 0.001°
• Cell volume: 771.03 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes