Information card for entry 4027155

Structure parameters

• Formula: C18 H24 O8
• Calculated formula: C18 H24 O8
• SMILES: O1C(O[C@H]2[C@@H]1C1=C(OC2)CC[C@@]2(O1)OC[C@H]1OC(O[C@H]1C2=O)(C)C)(C)C
• Title of publication: Discovery of a Phosphine-Mediated Cycloisomerization of Alkynyl Hemiketals: Access to Spiroketals and Dihydropyrazoles via Tandem Reactions
• Authors of publication: Jaideep Saha; Chris Lorenc; Bikash Surana; Mark W. Peczuh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3846 - 3858
• a: 10.15 ± 0.006 Å
• b: 13.718 ± 0.008 Å
• c: 26.178 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3645 ± 4 ų
• Cell temperature: 223.1 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 significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No