Information card for entry 1543796

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: C1C[C@@]2([C@@]3([C@@H]4[C@H](CC[C@@H]([C@H]13)C)O4)O2)C
• Title of publication: Enantioselective Synthesis of Guaianolides in the Osmitopsin Family by Domino Metathesis.
• Authors of publication: Barthel, André; Kaden, Felix; Jäger, Anne; Metz, Peter
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3298 - 3301
• a: 6.431 ± 0.001 Å
• b: 8.943 ± 0.001 Å
• c: 18.239 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No