Information card for entry 7153067

Structure parameters

• Formula: C25 H17 Br N0 O2
• Calculated formula: C25 H17 Br O2
• SMILES: Brc1ccc2c([C@@H]3c4c5ccccc5ccc4O[C@@](c4ccccc4)(C3)O2)c1.Brc1ccc2c([C@H]3c4c5ccccc5ccc4O[C@](c4ccccc4)(C3)O2)c1
• Title of publication: AgOTf-catalyzed reactions of naphthols/substituted phenols with 2-hydroxychalcones: facile synthesis of di-aromatic ring-fused [3.3.1]bicyclic compounds.
• Authors of publication: Rao, Yin; Yin, Guodong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 6029 - 6035
• a: 9.401 ± 0.005 Å
• b: 10.6 ± 0.006 Å
• c: 10.8 ± 0.006 Å
• α: 107.79 ± 0.006°
• β: 95.207 ± 0.007°
• γ: 106.667 ± 0.007°
• Cell volume: 962.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No