Information card for entry 1555539

Structure parameters

• Common name: L206
• Formula: C16 H15 Br Cl3 N O2
• Calculated formula: C16 H15 Br Cl3 N O2
• SMILES: Brc1ccc2c(c1)c(c[nH]2)[C@@H]1CC(=O)C=C[C@]1(C)O.C(Cl)(Cl)Cl.Brc1ccc2c(c1)c(c[nH]2)[C@H]1CC(=O)C=C[C@@]1(C)O.C(Cl)(Cl)Cl
• Title of publication: Friedel-Crafts Alkylation of Indoles with p-Quinols: The Role of Hydrogen Bonding of Water for the Desymmetrization of the Cyclohexadienone System.
• Authors of publication: García-García, Carolina; Ortiz-Rojano, Laura; Álvarez, Susana; Álvarez, Rosana; Ribagorda, María; Carreño, M Carmen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2224 - 2227
• a: 7.5091 ± 0.0001 Å
• b: 10.1225 ± 0.0002 Å
• c: 12.5419 ± 0.0002 Å
• α: 76.957 ± 0.001°
• β: 81.066 ± 0.001°
• γ: 75.302 ± 0.001°
• Cell volume: 893.46 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No