Information card for entry 2235605

Structure parameters

• Chemical name: 9-[(2-Methoxybenzyl)amino]-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9- tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one
• Formula: C30 H31 N O8
• Calculated formula: C30 H31 N O8
• SMILES: O(C)c1ccccc1CN[C@@H]1c2cc3OCOc3cc2[C@H]([C@H]2C(=O)OC[C@H]12)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 9-[(2-Methoxybenzyl)amino]-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one
• Authors of publication: Shi, Shaoyu; Tian, Danli; Luo, Gang; Ai, Ting; Chen, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2045
• a: 9.6203 ± 0.0019 Å
• b: 12.87 ± 0.003 Å
• c: 21.227 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2628.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes