Information card for entry 1504157

Structure parameters

• Formula: C33 H43 Br O5
• Calculated formula: C33 H43 Br O5
• SMILES: Brc1ccc(C(=O)OC2=C(C(=O)[C@]3(C(C(=C)C[C@@]2([C@@H]3O)CC=C(C)C)(C)C)[C@H](C(C)C)O)CC=C(C)C)cc1.Brc1ccc(C(=O)OC2=C(C(=O)[C@@]3(C(C(=C)C[C@]2([C@H]3O)CC=C(C)C)(C)C)[C@@H](C(C)C)O)CC=C(C)C)cc1
• Title of publication: A short biomimetic approach to the fully functionalized bicyclic framework of type A acylphloroglucinols.
• Authors of publication: Couladouros, Elias A.; Dakanali, Marianna; Demadis, Konstantinos D.; Vidali, Veroniki P.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4430 - 4433
• a: 18.028 ± 0.005 Å
• b: 8.953 ± 0.003 Å
• c: 19.479 ± 0.005 Å
• α: 90°
• β: 98.94 ± 0.03°
• γ: 90°
• Cell volume: 3105.8 ± 1.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.2414
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No