Information card for entry 7205016

Structure parameters

• Formula: C24 H18 Br2 O2
• Calculated formula: C24 H18 Br2 O2
• SMILES: BrCC1=Cc2c(C3(Oc4c(CC3)c3c(cc4CBr)cccc3)C1=O)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: 9.529 ± 0.004 Å
• b: 17.524 ± 0.008 Å
• c: 12.147 ± 0.005 Å
• α: 90°
• β: 98.82 ± 0.04°
• γ: 90°
• Cell volume: 2004.4 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.67
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No