Information card for entry 1513162

Structure parameters

• Formula: C9 H18 O2
• Calculated formula: C9 H18 O2
• SMILES: [C@H]1([C@@H](CCC1)CO)[C@H](C)CO.[C@@H]1([C@H](CCC1)CO)[C@@H](C)CO
• Title of publication: Formal [4 + 1]- and [5 + 1]-Annulation by an SN2‒Conjugate Addition Sequence: Stereoselective Synthesis of Highly Substituted Carbocyles
• Authors of publication: Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6111
• a: 15.3408 ± 0.0008 Å
• b: 44.262 ± 0.002 Å
• c: 5.177 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3515.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No