Information card for entry 2206445

Structure parameters

• Chemical name: (3R)-Methyl 6-tert-butoxycarbonylamino-5-oxo- 2,3-dihydro-5H-1,3-thiazolo[3,2-a]pyridine-3-carboxylate
• Formula: C14 H18 N2 O5 S
• Calculated formula: C14 H18 N2 O5 S
• SMILES: S1C[C@H](n2c1ccc(NC(=O)OC(C)(C)C)c2=O)C(=O)OC
• Title of publication: (3<i>R</i>)-Methyl 6-<i>tert</i>-butoxycarbonylamino-5-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyridine-3-carboxylate
• Authors of publication: Seger, Harald; Stempfhuber, Sabine; Zabel, Manfred; Marsch, Michael; Geyer, Armin; Harms, Klaus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2576 - o2578
• a: 11.9054 ± 0.0008 Å
• b: 10.8101 ± 0.0006 Å
• c: 13.6064 ± 0.0009 Å
• α: 90°
• β: 112.957 ± 0.007°
• γ: 90°
• Cell volume: 1612.4 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes