Information card for entry 1506576

Structure parameters

• Formula: C16 H21 Cl O2
• Calculated formula: C16 H21 Cl O2
• SMILES: Cl/C(=C\OC12CC3CC(CC(C1)C3)C2)C(=O)/C=C\C
• Title of publication: Stereospecific synthesis of dienones via a torquoselective retro-Nazarov reaction.
• Authors of publication: Harmata, Michael; Lee, Dong Reyoul; Barnes, Charles L.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1881 - 1883
• a: 11.7815 ± 0.0007 Å
• b: 10.3316 ± 0.0006 Å
• c: 12.8152 ± 0.0008 Å
• α: 90°
• β: 114.146 ± 0.001°
• γ: 90°
• Cell volume: 1423.41 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No