Information card for entry 1501998

Structure parameters

• Formula: C29 H27 Br2 N O5
• Calculated formula: C29 H27 Br2 N O5
• SMILES: Brc1ccc(C(=O)OC[C@H]2[C@]3(N(c4c([C@](O)([C@@H]3OC(=O)c3ccc(Br)cc3)[C@@H]2C)cccc4)C)C)cc1.Brc1ccc(C(=O)OC[C@@H]2[C@@]3(N(c4c([C@@](O)([C@H]3OC(=O)c3ccc(Br)cc3)[C@H]2C)cccc4)C)C)cc1
• Title of publication: ESIPT-mediated photocycloadditions of 3-hydroxyquinolinones: development of a fluorescence quenching assay for reaction screening.
• Authors of publication: Xia, Bing; Gerard, Baudouin; Solano, Danielle M.; Wan, Jiandi; Jones, 2nd, Guilford; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1346 - 1349
• a: 8.5231 ± 0.0004 Å
• b: 29.4273 ± 0.0012 Å
• c: 11.1098 ± 0.0005 Å
• α: 90°
• β: 98.976 ± 0.003°
• γ: 90°
• Cell volume: 2752.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No