Information card for entry 7151738

Structure parameters

• Formula: C17 H14 O6
• Calculated formula: C17 H14 O6
• SMILES: C\1(=C/O[C@H]2OC(=O)C(=C2)C)[C@H]2[C@H](c3ccccc3[C@H]2OC1=O)O.C\1(=C/O[C@@H]2OC(=O)C(=C2)C)[C@@H]2[C@@H](c3ccccc3[C@@H]2OC1=O)O
• Title of publication: Aromatic A-ring analogues of orobanchol, new germination stimulants for seeds of parasitic weeds.
• Authors of publication: Malik, Heetika; Kohlen, Wouter; Jamil, Muhammad; Rutjes, Floris P. J. T.; Zwanenburg, Binne
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2286 - 2293
• a: 6.6845 ± 0.0009 Å
• b: 7.9964 ± 0.001 Å
• c: 26.937 ± 0.003 Å
• α: 90°
• β: 94.935 ± 0.008°
• γ: 90°
• Cell volume: 1434.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections: 0.1847
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections: 1.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No