Information card for entry 1100221

Structure parameters

• Chemical name: (1RS,2SR,6RS)-9-Aza-2-chloro-7-oxabicyclo(4.3.0)nonan-8-one
• Formula: C7 H10 Cl N O2
• Calculated formula: C7 H10 Cl N O2
• SMILES: Cl[C@@H]1[C@@H]2NC(=O)O[C@@H]2CCC1.Cl[C@H]1[C@H]2NC(=O)O[C@H]2CCC1
• Title of publication: Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective Route to 4,5-Disubstituted Oxazolidinones
• Authors of publication: Bach, Thorsten; Schlummer, Björn; Harms, Klaus
• Journal of publication: Chemistry - A European Journal
• Year of publication: 2001
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2581 - 2594
• a: 5.3339 ± 0.0008 Å
• b: 12.4601 ± 0.0017 Å
• c: 11.8203 ± 0.0017 Å
• α: 90°
• β: 93.864 ± 0.017°
• γ: 90°
• Cell volume: 783.802 ų
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 3.45
• Weighted residual factors for significantly intense reflections: 3.45
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No