Information card for entry 2201801

Structure parameters

• Chemical name: Ethyl (Z)-3-bromo-2-[(tert-butoxycarbonyl)amino]-3-phenylacrylate
• Formula: C16 H20 Br N O4
• Calculated formula: C16 H20 Br N O4
• SMILES: Br/C(=C(\NC(=O)OC(C)(C)C)C(=O)OCC)c1ccccc1
• Title of publication: Ethyl (<i>Z</i>)-3-bromo-2-[(<i>tert</i>-butoxycarbonyl)amino]-3-phenylacrylate
• Authors of publication: Jones, Peter G.; Jäger, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o369 - o371
• a: 8.5554 ± 0.0012 Å
• b: 10.1468 ± 0.0018 Å
• c: 10.7086 ± 0.0016 Å
• α: 71.729 ± 0.01°
• β: 87.445 ± 0.01°
• γ: 81.861 ± 0.01°
• Cell volume: 873.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes