Information card for entry 7205017

Structure parameters

• Formula: C24 H14 Br2 O3
• Calculated formula: C24 H14 Br2 O3
• SMILES: Brc1c(c2oc(c(Br)c2c2c1cccc2)c1c(O)c(cc2ccccc12)C=O)C
• 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: 7.271 ± 0.001 Å
• b: 31.618 ± 0.001 Å
• c: 16.619 ± 0.001 Å
• α: 90°
• β: 92.647 ± 0.002°
• γ: 90°
• Cell volume: 3816.5 ± 0.6 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: 0.1262
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections: 1.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No