Information card for entry 2225690

Structure parameters

• Chemical name: Ethyl 2-(<i>tert</i>-butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
• Formula: C15 H18 N2 O4 S
• Calculated formula: C15 H18 N2 O4 S
• SMILES: s1c(NC(=O)OC(C)(C)C)nc2ccc(cc12)C(=O)OCC
• Title of publication: Ethyl 2-(<i>tert</i>-butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
• Authors of publication: Lei, Can; Fang, Xin; 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: 4
• Pages of publication: o914
• a: 6.3026 ± 0.0013 Å
• b: 10.791 ± 0.002 Å
• c: 11.909 ± 0.002 Å
• α: 80.58 ± 0.03°
• β: 86.61 ± 0.03°
• γ: 81.57 ± 0.03°
• Cell volume: 789.9 ± 0.3 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: 0.126
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes