Information card for entry 7112068

Structure parameters

• Formula: C18 H17 N3 O5
• Calculated formula: C18 H17 N3 O5
• SMILES: c1(cc(ccc1)[C@@H]1[C@@H](c2cc(ccc2)N(=O)=O)N2CCC[C@@H]2O1)N(=O)=O.c1(cc(ccc1)[C@H]1[C@H](c2cc(ccc2)N(=O)=O)N2CCC[C@H]2O1)N(=O)=O
• Title of publication: Functionalization of an sp^3^ C-H bond via a redox-neutral domino reaction: diastereoselective synthesis of hexahydropyrrolo[2,1-b]oxazoles
• Authors of publication: Matiur Rahman; Avik Kumar Bagdi; Subhajit Mishra; Alakananda Hajra
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2951
• a: 28.429 ± 0.003 Å
• b: 8.512 ± 0.0007 Å
• c: 15.7378 ± 0.0013 Å
• α: 90°
• β: 117.577 ± 0.004°
• γ: 90°
• Cell volume: 3375.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2909
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No