Information card for entry 2232201

Structure parameters

• Chemical name: 9-{[4-(Dimethylamino)benzyl]amino}-5-(4-hydroxy-3,5-dimethoxyphenyl)- 5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol- 6(8<i>H</i>)-one methanol monosolvate
• Formula: C31 H36 N2 O8
• Calculated formula: C31 H36 N2 O8
• SMILES: O=C1OC[C@@H]2[C@@H]1[C@H](c1cc3OCOc3cc1[C@@H]2NCc1ccc(N(C)C)cc1)c1cc(OC)c(O)c(OC)c1.OC
• Title of publication: 9-{[4-(Dimethylamino)benzyl]amino}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-<i>d</i>][1,3]dioxol-6(8<i>H</i>)-one methanol monosolvate
• Authors of publication: Chen, Hong; Tian, Dan-Li; Chen, Hong; Shi, Shao-Yu; Ai, Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3042
• a: 11.128 ± 0.004 Å
• b: 8.757 ± 0.003 Å
• c: 15.057 ± 0.005 Å
• α: 90°
• β: 105.093 ± 0.006°
• γ: 90°
• Cell volume: 1416.7 ± 0.8 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: 0.0628
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes