Information card for entry 2209040

Structure parameters

• Chemical name: 1-[2-(1,3-Benzothiazol-2-ylimino)imidazolidin-1-yl]ethanone
• Formula: C12 H12 N4 O S
• Calculated formula: C12 H12 N4 O S
• SMILES: s1c2ccccc2nc1/N=C/1NCCN1C(=O)C
• Title of publication: 1-[2-(1,3-Benzothiazol-2-ylimino)imidazolidin-1-yl]ethanone
• Authors of publication: Sema Öztürk Yıldırım; Mehmet Akkurt; Süleyman Servi; Memet Şekerci; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1870 - o1871
• a: 7.3124 ± 0.0001 Å
• b: 7.9312 ± 0.0001 Å
• c: 21.0085 ± 0.0003 Å
• α: 90°
• β: 93.271 ± 0.001°
• γ: 90°
• Cell volume: 1216.43 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes