Information card for entry 7213418

Structure parameters

• Formula: C15 H13 Br N2 O3
• Calculated formula: C15 H13 Br N2 O3
• SMILES: [C@H]12ON=C([C@H]1C(=O)[C@H]1[C@@H]2ON=C1CC)c1ccc(cc1)Br.c1(ccc(C2=NO[C@@H]3[C@H]2C(=O)[C@@H]2[C@H]3ON=C2CC)cc1)Br
• Title of publication: A novel approach to bis-isoxazolines using a latent form of cyclopentadienone
• Authors of publication: Basra, Sanjivanjit K.; Drew, Michael G. B.; Mann, John; Kane, Peter D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3592
• a: 5.513 ± 0.008 Å
• b: 49.82 ± 0.06 Å
• c: 10.84 ± 0.014 Å
• α: 90°
• β: 103.71 ± 0.01°
• γ: 90°
• Cell volume: 2892 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.2013
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2553
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No