Information card for entry 2242897

Structure parameters

• Chemical name: <i>N</i>-{<i>N</i>-[<i>N</i>-(<i>tert</i>-butoxycarbonyl)-<i>L</i>-α-aspartyl]-<i>L</i>-α-aspartyl}-<i>L</i>-α-aspartic acid 1^4^,2^4^,3^4^-trimethyl ester 3^1^-2-oxo-2-phenylethyl ester
• Formula: C28 H37 N3 O13
• Calculated formula: C28 H37 N3 O13
• Title of publication: Crystal structure of <i>N</i>-{<i>N</i>-[<i>N</i>-(<i>tert</i>-butoxycarbonyl)-<small>L</small>-α-aspartyl]-<small>L</small>-α-aspartyl}-<small>L</small>-α-aspartic acid 1^4^,2^4^,3^4^-trimethyl ester 3^1^-2-oxo-2-phenylethyl ester {Boc-[Asp(OMe)]~3~-OPac}
• Authors of publication: Kato, Takuma; Kishimoto, Saki; Asano, Akiko; Doi, Mitsunobu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 585 - 588
• a: 17.7734 ± 0.0002 Å
• b: 4.97864 ± 0.00004 Å
• c: 18.7681 ± 0.0002 Å
• α: 90°
• β: 114.226 ± 0.0014°
• γ: 90°
• Cell volume: 1514.49 ± 0.03 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes