Information card for entry 2011303

Structure parameters

• Chemical name: Tert-butyloxycarbonyl-alpha-amino isobutyryl - beta-Alanyl - N, (N,N'-dicyclohexyl)-urea.
• Formula: C25 H44 N4 O5
• Calculated formula: C25 H44 N4 O5
• SMILES: O=C(NC(C(=O)NCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)(C)C)OC(C)(C)C
• Title of publication: <i>tert</i>-Butyl <i>N</i>-{2-[<i>N</i>-(<i>N</i>,<i>N</i>'-dicyclohexylureidocarbonylethyl)carbamoyl]prop-2-yl}carbamate
• Authors of publication: Banerjee, Rahul; Maji, Samir Kumar; Banerjee, Arindam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1120 - 1121
• a: 9.996 ± 0.001 Å
• b: 10.933 ± 0.002 Å
• c: 14.385 ± 0.003 Å
• α: 78.13 ± 0.02°
• β: 83.74 ± 0.01°
• γ: 65.59 ± 0.01°
• Cell volume: 1400.4 ± 0.4 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: 0.0576
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes