Information card for entry 2200186

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O(C(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C)[C@H]1C#CCCCCCCC1
• Title of publication: Cyclodec-2'-ynyl (1<i>S</i>,1'<i>R</i>)-(‒)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Authors of publication: Zelder, Claudia; Schürmann, Markus; Preut, Hans; Krause, Norbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o216 - o217
• a: 6.564 ± 0.0003 Å
• b: 9.7316 ± 0.0005 Å
• c: 28.4686 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1818.52 ± 0.15 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 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: 0.1312
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes