Information card for entry 4035800

Structure parameters

• Formula: C9 H14 O2
• Calculated formula: C9 H14 O2
• SMILES: O=C1OC[C@@H]2[C@@H](C)CC[C@@H]2C1
• Title of publication: Application of Cp₂TiCl-Promoted Radical Cyclization: A Unified Strategy for the Syntheses of Iridoid Monoterpenes.
• Authors of publication: Khan, Hina P. A.; Das, Dipendu; Chakraborty, Tushar Kanti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 11
• Pages of publication: 6086 - 6092
• a: 5.272 ± 0.003 Å
• b: 11.037 ± 0.007 Å
• c: 14.722 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 856.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0383
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No