Information card for entry 1100222

Structure parameters

• Chemical name: (1RS,2RS,8SR)-2-Chloro-9-oxa-11-azabicyclo(6.3.0)undec-5-en-10-one
• Formula: C9 H12 Cl N O2
• Calculated formula: C9 H12 Cl N O2
• SMILES: Cl[C@H]1[C@@H]2NC(=O)O[C@H]2CC=CCC1.Cl[C@@H]1[C@H]2NC(=O)O[C@@H]2CC=CCC1
• 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: 9.9246 ± 0.0005 Å
• b: 6.8908 ± 0.0003 Å
• c: 14.1918 ± 0.001 Å
• α: 90°
• β: 95.692 ± 0.004°
• γ: 90°
• Cell volume: 965.77 ų
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 5.99
• Weighted residual factors for significantly intense reflections: 5.99
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No