Information card for entry 2237125

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but- 2-enoate
• Formula: C21 H24 O9
• Calculated formula: C21 H24 O9
• SMILES: CCOC(=O)/C(=C/C(=O)c1cc(OC)c2c(c1OC)c(OC)cc(c2OC)OC)O
• Title of publication: (<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but-2-enoate
• Authors of publication: Pillay, Adushan; Khorasani, Sanaz; de Koning, Charles B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o54 - o55
• a: 6.8019 ± 0.0004 Å
• b: 12.3042 ± 0.0006 Å
• c: 24.3971 ± 0.0012 Å
• α: 100.002 ± 0.004°
• β: 93.08 ± 0.004°
• γ: 98.748 ± 0.004°
• Cell volume: 1980.67 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1518
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes