Information card for entry 7216879

Structure parameters

• Formula: C24 H23 Br O6
• Calculated formula: C24 H23 Br O6
• SMILES: C1(=CC(C)(C)CC2=CC[C@@H]3C(=O)c4c(OC(=O)C)cccc4C(=O)[C@@]3([C@H]12)Br)OC(=O)C.C1(=CC(C)(C)CC2=CC[C@H]3C(=O)c4c(OC(=O)C)cccc4C(=O)[C@]3([C@@H]12)Br)OC(=O)C
• Title of publication: A regio- and stereo-selective synthesis of 2-hydroxy-3-methylochromycinone in three steps from 2-bromo-5-acetoxy-1,4-naphthoquinone and 1-acetoxy-3,3-dimethyl-5-vinylcyclohexa-1,5-diene†
• Authors of publication: Rozek, Tomas; Bowie, John H.; Pyke, Simon M.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 1826
• a: 8.8741 ± 0.0004 Å
• b: 20.104 ± 0.001 Å
• c: 12.2989 ± 0.0006 Å
• α: 90°
• β: 101.637 ± 0.001°
• γ: 90°
• Cell volume: 2149.08 ± 0.18 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.064
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections: 0.894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No