Information card for entry 4030320

Structure parameters

• Formula: C24 H16 Br4 O8
• Calculated formula: C24 H16 Br4 O8
• SMILES: Brc1cc(C(=O)C2=C(/C(=C/c3ccc(O)cc3)OC2=O)c2cc(Br)c(O)c(Br)c2)cc(Br)c1O.O.O
• Title of publication: Step-Economical Synthesis of the Marine Ascidian Antibiotics Cadiolide A, B, and D.
• Authors of publication: Boukouvalas, John; Thibault, Charles
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 681
• a: 8.574 ± 0.003 Å
• b: 13.462 ± 0.004 Å
• c: 21.063 ± 0.006 Å
• α: 90°
• β: 99.394 ± 0.003°
• γ: 90°
• Cell volume: 2398.6 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No