Information card for entry 7156489

Structure parameters

• Formula: C21 H17 Br O
• Calculated formula: C21 H17 Br O
• Title of publication: An unexpected thermal-ring-rearrangement of benzochromenes to inden-3-yl-naphthols with pTsOH.
• Authors of publication: Yaragorla, Srinivasarao; Khan, Tabassum
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7920 - 7925
• a: 12.928 ± 0.003 Å
• b: 16.007 ± 0.004 Å
• c: 8.3586 ± 0.0016 Å
• α: 90°
• β: 94.097 ± 0.007°
• γ: 90°
• Cell volume: 1725.3 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No