Information card for entry 7159101

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1cc2c(c(Cc3ccc(OC)cc3)c(O)cc2)cc1
• Title of publication: Heterogeneous iron catalyst for C(1)-H functionalization of 2-naphthols with primary aromatic alcohols.
• Authors of publication: Biswas, Subir; Barman, Dipankar; Gogoi, Gautam; Hoque, Nazimul; Devi, Arpita; Purkayastha, Siddhartha K.; Guha, Ankur Kanti; Nath, Jayanta K.; Bania, Kusum K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1657 - 1661
• a: 15.974 ± 0.007 Å
• b: 5.729 ± 0.003 Å
• c: 18.827 ± 0.011 Å
• α: 90°
• β: 119.69 ± 0.011°
• γ: 90°
• Cell volume: 1496.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No