Information card for entry 2011671

Structure parameters

• Chemical name: Ethyl 2-[N-(tert-butyloxycarbonyl)-L-alanylamino]-4-methyl-1,3-thiazole-5 -carboxylate
• Formula: C15 H23 N3 O5 S
• Calculated formula: C15 H23 N3 O5 S
• SMILES: CC(C)(C)OC(=O)N[C@@H](C)C(=O)Nc1nc(C)c(s1)C(=O)OCC
• Title of publication: Ethyl 2-[<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-<small>L</small>-alanylamino]-4-methyl-1,3-thiazole-5-carboxylate reveals a <i>trans</i> orientation of the preceding amide N—H with respect to the thiazole-ring sulfur
• Authors of publication: Singh, Umesh Prasad; Thomas, Mini; Seshadri, T.P.; Bhattacharya, Santanu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1482 - 1483
• a: 19.2711 ± 0.001 Å
• b: 9.769 ± 0.003 Å
• c: 10.2592 ± 0.001 Å
• α: 90 ± 0.01°
• β: 103.666 ± 0.013°
• γ: 90 ± 0.01°
• Cell volume: 1876.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes