Information card for entry 7109975

Structure parameters

• Common name: XXU-33-BrCl
• Chemical name: Organics
• Formula: C27 H25 Br Cl N O4
• Calculated formula: C27 H25 Br Cl N O4
• SMILES: N1([C@H](C(=C(O)[C@H](O1)c1ccccc1)C(=O)OC(C)(C)C)c1ccc(cc1)Cl)c1ccc(cc1)Br
• Title of publication: A donor-acceptor cyclopropene as a dipole source for a silver(I) catalyzed asymmetric catalytic [3+3]-cycloaddition with nitrones
• Authors of publication: Xinfang Xu; Peter J. Zavalij; Michael P. Doyle
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10287
• a: 9.7782 ± 0.0006 Å
• b: 10.1868 ± 0.0006 Å
• c: 25.4096 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2531 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No