Information card for entry 2003666

Structure parameters

• Chemical name: [1-(2`-Benzthiazolyl)-3-Carbomethoxymethyl-2-Thioxo-4-imidazolinone], C~13~H~11~N~3~O~3~S~2~
• Formula: C13 H11 N3 O3 S2
• Calculated formula: C13 H11 N3 O3 S2
• SMILES: s1c2ccccc2nc1N1CC(=O)N(C1=S)CC(=O)OC
• Title of publication: 1-(2-Benzothiazolyl)-3-methoxycarbonylmethyl-2-thioxo-4-imidazolidinone, C~13~H~11~N~3~O~3~S~2~
• Authors of publication: Kozísek, J.; Ulický, L.; Floch, L.; Langer, V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1429 - 1431
• a: 14.339 ± 0.001 Å
• b: 4.804 ± 0.001 Å
• c: 20.812 ± 0.002 Å
• α: 90°
• β: 101.48 ± 0.01°
• γ: 90°
• Cell volume: 1404.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.0905
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No