Information card for entry 2004676

Structure parameters

• Formula: C15 H12 N4 O S
• Calculated formula: C15 H12 N4 O S
• SMILES: S1C(N(c2c1cccc2)c1nc2c(cc(cc2)OC)[nH]1)=N
• Title of publication: 3-(6-Methoxy-2-benzimidazolyl)benzothiazolin-2-imine
• Authors of publication: Song, C. E.; Jin, B. W.; Jeong, J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 962 - 964
• a: 7.424 ± 0.001 Å
• b: 7.325 ± 0.001 Å
• c: 13.959 ± 0.001 Å
• α: 78.67 ± 0.01°
• β: 75.15 ± 0.01°
• γ: 63.98 ± 0.01°
• Cell volume: 656.28 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.0996
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No