Information card for entry 1502382

Structure parameters

• Formula: C14 H14 O3
• Calculated formula: C14 H14 O3
• SMILES: O(C(=O)[C@@]12[C@]34C[C@@H](C[C@]13CC=CC4=O)C=C2)C.O(C(=O)[C@]12[C@@]34C[C@H](C[C@@]13CC=CC4=O)C=C2)C
• Title of publication: A modular synthesis of salvileucalin B structural domains.
• Authors of publication: Tseng, Chih-Chung; Ding, Hanfeng; Li, Ang; Guan, Yucui; Chen, David Y.-K.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4410 - 4413
• a: 10.891 ± 0.002 Å
• b: 6.4637 ± 0.0013 Å
• c: 16.503 ± 0.003 Å
• α: 90°
• β: 101.84 ± 0.03°
• γ: 90°
• Cell volume: 1137 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No