Information card for entry 1517082

Structure parameters

• Formula: C21 H16 Br N O2
• Calculated formula: C21 H16 Br N O2
• SMILES: Brc1cccc2C(C(=O)Nc12)(Oc1ccc(cc1)C)c1ccccc1
• Title of publication: A mild thermal and acid-catalyzed rearrangement of O-aryl ethers into ortho-hydroxy arenes.
• Authors of publication: Goldberg, Frederick W.; Magnus, Philip; Turnbull, Rachel
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4531 - 4534
• a: 8.4348 ± 0.0008 Å
• b: 14.1792 ± 0.0018 Å
• c: 14.812 ± 0.002 Å
• α: 94.72 ± 0.008°
• β: 91.124 ± 0.006°
• γ: 105.433 ± 0.013°
• Cell volume: 1700.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2754
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No