Information card for entry 2202171

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: c1(c(c(ccc1)OC)OC(C)C)C#C
• Title of publication: 1-Ethynyl-2-isopropoxy-3-methoxybenzene
• Authors of publication: Craig M. Williams; Lewis N. Mander; Paul V. Bernhardt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o561 - o563
• a: 9.895 ± 0.001 Å
• b: 11.343 ± 0.002 Å
• c: 18.791 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2109.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes