Information card for entry 1512564

Structure parameters

• Formula: C33 H42 O5 S
• Calculated formula: C33 H42 O5 S
• SMILES: c1ccccc1SC(=O)[C@@]1(C(=O)[C@@]2(CC=C(C)C)[C@](CC=O)(C(/C(=C(\C(C)C)O)C2=O)(C)C)C1)CC=C(C)C.c1ccccc1SC(=O)[C@]1(C(=O)[C@]2(CC=C(C)C)[C@@](CC=O)(C(/C(=C(\C(C)C)O)C2=O)(C)C)C1)CC=C(C)C
• Title of publication: An Unusual Michael-Induced Skeletal Rearrangement of a Bicyclo[3.3.1]nonane Framework of Phloroglucinols to a Novel Bioactive Bicyclo[3.3.0]octane.
• Authors of publication: Vidali, Veroniki P.; Mitsopoulou, Kornilia P.; Dakanali, Marianna; Demadis, Konstantinos D.; Odysseos, Andreani D.; Christou, Yiota A.; Couladouros, Elias A.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 5404 - 5407
• a: 18.941 ± 0.0005 Å
• b: 11.5381 ± 0.0003 Å
• c: 14.572 ± 0.0004 Å
• α: 90°
• β: 109.522 ± 0.002°
• γ: 90°
• Cell volume: 3001.54 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0933
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No