Information card for entry 2240265

Structure parameters

• Common name: N-(tert-butoxycarbonyl)glycyl-(Z)-β-bromo-dehydroalanine methyl ester
• Chemical name: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)glycyl-(<i>Z</i>)-β-bromodehydroalanine methyl ester
• Formula: C11 H17 Br N2 O5
• Calculated formula: C11 H17 Br N2 O5
• SMILES: C(C)(C)(C)OC(=O)NCC(=O)N/C(=C\Br)C(=O)OC
• Title of publication: Crystal structure of <i>N</i>-(<i>tert</i>-butoxycarbonyl)glycyl-(<i>Z</i>)-β-bromodehydroalanine methyl ester [Boc–Gly–(β-Br)^(<i>Z^)</i>ΔAla–OMe]
• Authors of publication: Lenartowicz, Paweł; Makowski, Maciej; Zarychta, Bartosz; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 596 - 598
• a: 9.0431 ± 0.0004 Å
• b: 9.316 ± 0.0004 Å
• c: 9.754 ± 0.0004 Å
• α: 83.381 ± 0.003°
• β: 75.42 ± 0.004°
• γ: 64.863 ± 0.004°
• Cell volume: 719.92 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.027
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes