Information card for entry 7114633

Structure parameters

• Formula: C20 H17 Br N2 O5
• Calculated formula: C20 H17 Br N2 O5
• SMILES: c12cc(ccc1nc([C@@H](C)[C@H](c1ccccc1Br)C(=C)C(=O)OC)o2)N(=O)=O.c12cc(ccc1nc([C@H](C)[C@@H](c1ccccc1Br)C(=C)C(=O)OC)o2)N(=O)=O
• Title of publication: Synergistic catalysis: highly diastereoselective benzoxazole addition to Morita-Baylis-Hillman carbonates
• Authors of publication: Victor Ceban; Piotr Putaj; Marta Meazza; Mateusz B. Pitak; Simon J. Coles; Jan Vesely; Ramon Rios
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7447
• a: 8.9971 ± 0.0004 Å
• b: 10.0949 ± 0.0004 Å
• c: 11.5631 ± 0.0008 Å
• α: 70.132 ± 0.005°
• β: 68.095 ± 0.005°
• γ: 80.935 ± 0.006°
• Cell volume: 915.83 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No