Information card for entry 7205015

Structure parameters

• Formula: C22 H14 Br2 O2
• Calculated formula: C22 H14 Br2 O2
• SMILES: Brc1c2c(c3OC4(C(=O)c5c(C(=C4)Br)cccc5)CCc3c1)cccc2
• Title of publication: Chemical reactivity of hydroxymethylnaphthols: hetero-Diels‒Alder products of o-naphthoquinomethides derived from 2- and 3-hydroxymethylnaphthols
• Authors of publication: Ashram, Muhammad; Miller, David O.; Georghiou, Paris E.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 1470
• a: 8.911 ± 0.004 Å
• b: 12.901 ± 0.002 Å
• c: 8.346 ± 0.008 Å
• α: 91.1 ± 0.04°
• β: 107.23 ± 0.06°
• γ: 106.15 ± 0.02°
• Cell volume: 874.8 ± 1 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.027
• Goodness-of-fit parameter for all reflections: 1.346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.55
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No