Information card for entry 2312789

Structure parameters

• Chemical name: 1-[Cyclohexylidene(4-methoxyphenyl)methyl]-4-methoxybenzene
• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O(c1ccc(C(=C2CCCCC2)c2ccc(OC)cc2)cc1)C
• Title of publication: Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.
• Authors of publication: Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 238 - 245
• a: 12.3664 ± 0.0002 Å
• b: 5.3819 ± 0.0001 Å
• c: 25.5086 ± 0.0005 Å
• α: 90°
• β: 93.4911 ± 0.001°
• γ: 90°
• Cell volume: 1694.57 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes