Information card for entry 2221496

Structure parameters

• Chemical name: Methyl 3-hydroxy-4-(3-methylbut-2-enyloxy)benzoate
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: COC(=O)c1cc(c(cc1)OC/C=C(\C)C)O
• Title of publication: Methyl 3-hydroxy-4-(3-methylbut-2-enyloxy)benzoate
• Authors of publication: Wei, Mei-yan; Liu, Zhen; Zhang, Xiu-li; Shao, Chang-lun; Wang, Chang-yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o734 - o735
• a: 7.8401 ± 0.0016 Å
• b: 8.3899 ± 0.0017 Å
• c: 11.099 ± 0.002 Å
• α: 100.655 ± 0.003°
• β: 98.771 ± 0.003°
• γ: 115.456 ± 0.003°
• Cell volume: 625.3 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes