Information card for entry 2003873

Structure parameters

• Chemical name: 1-Methoxy-3-(3'4'5'-trimethoxyphenyl)-5,6-methylenedioxy-1,3- dihydroisobenzofuran
• Formula: C19 H20 O7
• Calculated formula: C19 H20 O7
• SMILES: O(C)c1c(OC)c(OC)cc(c1)[C@H]1O[C@@H](OC)c2cc3OCOc3cc12.O(C)c1c(OC)c(OC)cc(c1)[C@@H]1O[C@H](OC)c2cc3OCOc3cc12
• Title of publication: 1-Methoxy-5,6-methylenedioxy-3-(3,4,5-trimethoxyphenyl)-1,3-dihydroisobenzofuran
• Authors of publication: Hibbs, D. E.; Hursthouse, M. B.; Malik, K. M. A.; Ward, R. S.; Pelter, A.; Qianrong, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1891 - 1893
• a: 15.307 ± 0.003 Å
• b: 7.018 ± 0.001 Å
• c: 17.014 ± 0.006 Å
• α: 90°
• β: 107.61 ± 0.02°
• γ: 90°
• Cell volume: 1742.1 ± 0.8 ų
• Cell temperature: 140 ± 0.2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.0852
• Goodness-of-fit parameter for all reflections: 0.52
• Goodness-of-fit parameter for significantly intense reflections: 0.515
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No