Information card for entry 2216968

Structure parameters

• Chemical name: 2,3-Bis[(2-methylphenoxy)methyl]buta-1,3-diene
• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: C=C(C(=C)COc1ccccc1C)COc1ccccc1C
• Title of publication: 2,3-Bis[(2-methylphenoxy)methyl]buta-1,3-diene
• Authors of publication: Sathiyanarayanan, K.; George Fernand, A.; Dhanasekaran, V.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o123 - o123
• a: 5.2241 ± 0.0005 Å
• b: 21.6274 ± 0.0019 Å
• c: 7.5101 ± 0.0007 Å
• α: 90°
• β: 102.044 ± 0.004°
• γ: 90°
• Cell volume: 829.84 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes