Information card for entry 4516830

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C([C@@]1(O)[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)CC2)CC3)C)CC1)C)C
• Title of publication: Silver(I)-Promoted Cascade Reaction of Propargylic Alcohols, Carbon Dioxide, and Vicinal Diols: Thermodynamically Favorable Route to Cyclic Carbonates.
• Authors of publication: Zhou, Zhi-Hua; Song, Qing-Wen; He, Liang-Nian
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 337 - 345
• a: 6.08329 ± 0.00007 Å
• b: 10.36929 ± 0.00011 Å
• c: 28.0962 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1772.29 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0309
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No