Information card for entry 2212506

Structure parameters

• Chemical name: Diethyl 3,3-dihydroxy-3,3'-(p-phenylene)diprop-2-enoate
• Formula: C16 H18 O6
• Calculated formula: C16 H18 O6
• SMILES: CCOC(=O)/C=C(/c1ccc(cc1)/C(=C/C(=O)OCC)O)O
• Title of publication: Diethyl 3,3-dihydroxy-3,3'-(<i>p</i>-phenylene)diprop-2-enoate
• Authors of publication: Mei, Guang-Quan; Huang Ke-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1439 - o1440
• a: 5.0183 ± 0.0001 Å
• b: 5.7002 ± 0.0005 Å
• c: 13.5102 ± 0.0009 Å
• α: 102.178 ± 0.003°
• β: 94.324 ± 0.001°
• γ: 90.083 ± 0.001°
• Cell volume: 376.63 ± 0.04 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes