Information card for entry 2200237

Structure parameters

• Chemical name: 1-methylethyl 2-bromo-4-(N-phthalimido)butanoate
• Formula: C15 H16 Br N O4
• Calculated formula: C15 H16 Br N O4
• SMILES: c12ccccc1C(=O)N(C2=O)CCC(Br)C(=O)OC(C)C
• Title of publication: Isopropyl 2-bromo-4-(<i>N</i>-phthalimido)butanoate
• Authors of publication: Skakle, Janet M. S.; Smyth, Gregory; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o300 - o302
• a: 27.307 ± 0.002 Å
• b: 4.6228 ± 0.0004 Å
• c: 12.5888 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1589.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes