Information card for entry 7224699

Structure parameters

• Formula: C22 H28 O3
• Calculated formula: C22 H28 O3
• SMILES: O=C1[C@@]2([C@H]3CCCC(C3=CC[C@H]2C#CCOC)(C)C)C=C(OC)C=C1.O=C1[C@]2([C@@H]3CCCC(C3=CC[C@@H]2C#CCOC)(C)C)C=C(OC)C=C1
• Title of publication: Alkynylation/Dearomatizative Cyclization to Construct Spiro[5.5]undecanes
• Authors of publication: Shao, Jidong; Li, Li-Qi; Zhang, Jie; Hu, Jingping; XUE, Jijun; Li, Ying
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.9086 ± 0.0008 Å
• b: 9.3782 ± 0.0009 Å
• c: 13.0792 ± 0.0008 Å
• α: 93.991 ± 0.006°
• β: 93.766 ± 0.006°
• γ: 94.466 ± 0.008°
• Cell volume: 962.3 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No