Information card for entry 1555045

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: [C@H]12CCCC[C@]34[C@H](CC=C([C@@H]13)C(=O)O2)O4.[C@@H]12CCCC[C@@]34[C@@H](CC=C([C@H]13)C(=O)O2)O4
• Title of publication: Stereoselective Total Syntheses of Guanacastepenes N and O.
• Authors of publication: Peng, Shao-Zheng; Sha, Chin-Kang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3486 - 3489
• a: 12.324 ± 0.001 Å
• b: 7.8713 ± 0.0006 Å
• c: 10.6532 ± 0.0008 Å
• α: 90°
• β: 92.217 ± 0.001°
• γ: 90°
• Cell volume: 1032.65 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No