Information card for entry 2236468

Structure parameters

• Common name: midazol-1-yl)propanoate
• Chemical name: Methyl 2-[(<i>tert</i>-butoxycarbonyl)amino]-3-(3-methyl-2-sulfanylidene- 2,3-dihydro-1<i>H</i>-imidazol-1-yl)propanoate
• Formula: C13 H21 N3 O4 S
• Calculated formula: C13 H21 N3 O4 S
• SMILES: S=C1N(C)C=CN1CC(NC(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Methyl 2-[(<i>tert</i>-butoxycarbonyl)amino]-3-(3-methyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-imidazol-1-yl)propanoate
• Authors of publication: Chan, Chin-Feng; Guo, Yi-Cin; Huang, Bor-Hunn; Chen, Ming-Jen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3206
• a: 8.7636 ± 0.0001 Å
• b: 19.1184 ± 0.0002 Å
• c: 9.6735 ± 0.0002 Å
• α: 90°
• β: 98.485 ± 0.001°
• γ: 90°
• Cell volume: 1603.02 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes