Information card for entry 2225988

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-[6-(<i>N</i>,<i>N</i>-dipropylcarbamoyl)- 1,3-benzothiazol-2-yl]carbamate
• Formula: C19 H27 N3 O3 S
• Calculated formula: C19 H27 N3 O3 S
• SMILES: CCCN(C(=O)c1ccc2c(c1)sc(n2)NC(=O)OC(C)(C)C)CCC
• Title of publication: <i>tert</i>-Butyl <i>N</i>-[6-(<i>N</i>,<i>N</i>-dipropylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
• Authors of publication: Fang, Xin; Lei, Can; Yu, Hai-Yang; Huang, Ming-Dong; Wang, Jun-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1239 - o1240
• a: 14.068 ± 0.003 Å
• b: 20.942 ± 0.004 Å
• c: 26.515 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7812 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes