Information card for entry 7154077

Structure parameters

• Chemical name: (2S,3S,3aR,4S)-ethyl 4-(benzyloxy)-2-((E)-carbamoyldiazenyl)-2-methylhexahydropyrrolo[1,2-b]isoxazole-3-carboxylate
• Formula: C18 H24 N4 O5
• Calculated formula: C18 H24 N4 O5
• SMILES: O([C@H]1CCN2O[C@](/N=N/C(=O)N)([C@H]([C@H]12)C(=O)OCC)C)Cc1ccccc1
• Title of publication: Highly diastereoselective 1,3-dipolar cycloadditions of chiral non-racemic nitrones to 1,2-diaza-1,3-dienes: an experimental and computational investigation.
• Authors of publication: Majer, Roberta; Konechnaya, Olga; Delso, Ignacio; Tejero, Tomas; Attanasi, Orazio A.; Santeusanio, Stefania; Merino, Pedro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8888 - 8901
• a: 9.0217 ± 0.0007 Å
• b: 13.8727 ± 0.0015 Å
• c: 15.2216 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1905.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No