Information card for entry 2210119

Structure parameters

• Chemical name: (1R,2S)-Benzyl N-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate
• Formula: C25 H32 N2 O3
• Calculated formula: C25 H32 N2 O3
• SMILES: O(Cc1ccccc1)C(=O)N[C@H](C(=O)N(C(C)C)C(C)C)[C@H](C=C)c1ccccc1.O(Cc1ccccc1)C(=O)N[C@@H](C(=O)N(C(C)C)C(C)C)[C@@H](C=C)c1ccccc1
• Title of publication: (1<i>R</i>,2<i>S</i>)-Benzyl <i>N</i>-[3-(diisopropylaminocarbonyl)-2-phenylprop-3-enyl]carbamate
• Authors of publication: Qu, Hong-Chang; Carducci, Michael D.; Nichol, Gary S.; Hruby, Victor J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3921 - o3922
• a: 10.3807 ± 0.0012 Å
• b: 11.2172 ± 0.0014 Å
• c: 11.77 ± 0.0014 Å
• α: 112.085 ± 0.007°
• β: 108.206 ± 0.007°
• γ: 93.159 ± 0.007°
• Cell volume: 1183 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes