Information card for entry 4022122

Structure parameters

• Formula: C20 H20 Br N O2
• Calculated formula: C20 H20 Br N O2
• SMILES: c1ccc(cc1)[C@H]1N(Cc2ccccc2)C(=O)[C@@]1([C@@H]1[C@@H](CC)O1)Br.c1ccc(cc1)[C@@H]1N(Cc2ccccc2)C(=O)[C@]1([C@H]1[C@H](CC)O1)Br
• Title of publication: Synthesis and Biological Evaluation of Azido- and Aziridino-hydroxyl-β-lactams through Stereo- and Regioselective Epoxide Ring Opening
• Authors of publication: Fides Benfatti; Giuliana Cardillo; Luca Gentilucci; Rossana Perciaccante; Alessandra Tolomelli; Alberico Catapano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9229 - 9232
• a: 8.8729 ± 0.0011 Å
• b: 19.734 ± 0.002 Å
• c: 21.236 ± 0.003 Å
• α: 90°
• β: 92.613 ± 0.002°
• γ: 90°
• Cell volume: 3714.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No