Information card for entry 2231291

Structure parameters

• Chemical name: 9-[(Furan-2-ylmethyl)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: C27 H27 N O8
• Calculated formula: C27 H27 N O8
• SMILES: COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@H]2[C@H](c2c1cc1OCOc1c2)NCc1ccco1
• Title of publication: 9-[(Furan-2-ylmethyl)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: Luo, Gang; Chen, Hong; Zhou, Jing; Tian, Dan-Li; Zhang, Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2087
• a: 11.7374 ± 0.0015 Å
• b: 8.4087 ± 0.0008 Å
• c: 11.8848 ± 0.0016 Å
• α: 90°
• β: 102.693 ± 0.005°
• γ: 90°
• Cell volume: 1144.3 ± 0.2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes