Information card for entry 4037191

Structure parameters

• Chemical name: 1:1[α/α-Nα-Bn-hydrazino] ester (R/S)
• Formula: C22 H35 N3 O5
• Calculated formula: C22 H35 N3 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)NN(Cc1ccccc1)[C@@H](C)C(=O)OC
• Title of publication: Spontaneous Self-Assembly of Fully Protected Ester 1:1 [α/α-N^α-Bn-hydrazino] Pseudodipeptides into a Twisted Parallel β-Sheet in the Crystal State.
• Authors of publication: Romero, Eugénie; Moussodia, Ralph-Olivier; Kriznik, Alexandre; Wenger, Emmanuel; Acherar, Samir; Jamart-Grégoire, Brigitte
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9037 - 9045
• a: 12.159 ± 0.0002 Å
• b: 21.391 ± 0.0004 Å
• c: 38.188 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9932.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.28
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No