Information card for entry 4513658

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O=C1[C@@H](C[C@@]2([C@H](CC=CC2=C1)C)C)[C@@H](C(=O)O)C.O=C1[C@H](C[C@]2([C@@H](CC=CC2=C1)C)C)[C@H](C(=O)O)C
• Title of publication: Total Syntheses and Biological Evaluation of (±)-Botryosphaeridione, (±)-Pleodendione, 4-epi-Periconianone B, and Analogues.
• Authors of publication: Handore, Kishor L.; Jadhav, Prakash D.; Hazra, Bibhabasu; Basu, Anirban; Reddy, D. Srinivasa
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1117 - 1121
• a: 7.2066 ± 0.0003 Å
• b: 9.6275 ± 0.0003 Å
• c: 9.8499 ± 0.0003 Å
• α: 84.696 ± 0.002°
• β: 74.028 ± 0.002°
• γ: 81.042 ± 0.002°
• Cell volume: 648.12 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No