Information card for entry 2201218

Structure parameters

• Chemical name: 6,8-Dimethoxy-1,3-trans-dimethylisochroman-5-yl diethyl phosphate
• Formula: C17 H27 O7 P
• Calculated formula: C17 H27 O7 P
• SMILES: P(=O)(Oc1c2C[C@@H](O[C@H](c2c(cc1OC)OC)C)C)(OCC)OCC.P(=O)(Oc1c2C[C@H](O[C@@H](c2c(cc1OC)OC)C)C)(OCC)OCC
• Title of publication: 6,8-Dimethoxy-1,3-<i>trans</i>-dimethylisochroman-5-yl diethyl phosphate
• Authors of publication: Cook, Leanne; de Koning, Charles B.; Fernandes, Manuel A.; Michael, Joseph P.; van Otterlo, Willem A. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o440 - o441
• a: 19.7987 ± 0.0011 Å
• b: 11.232 ± 0.0005 Å
• c: 19.3329 ± 0.0011 Å
• α: 90°
• β: 115.88 ± 0.002°
• γ: 90°
• Cell volume: 3868.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes