Information card for entry 2230281

Structure parameters

• Chemical name: 9-{[4-(Dimethylamino)benzyl]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: C31 H34 N2 O7
• Calculated formula: C31 H34 N2 O7
• SMILES: O1COc2c1cc1[C@@H](NCc3ccc(N(C)C)cc3)[C@H]3COC(=O)[C@@H]3[C@@H](c1c2)c1cc(OC)c(OC)c(OC)c1
• Title of publication: 9-{[4-(Dimethylamino)benzyl]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: Li, Yan; Wang, Huo; Chen, Hong; Chen, Li-Ting; Liu, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1538 - o1539
• a: 10.188 ± 0.002 Å
• b: 11.53 ± 0.003 Å
• c: 11.691 ± 0.003 Å
• α: 90°
• β: 96.192 ± 0.004°
• γ: 90°
• Cell volume: 1365.3 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes