Information card for entry 1504835

Structure parameters

• Formula: C38 H52 N2 O12
• Calculated formula: C38 H52 N2 O12
• SMILES: N1([C@H]2Cc3c(cc(OC)c(O)c3[C@@]3(CC(=O)C(=C[C@H]23)OC)CC1)c1cc(OC)c(O)c2c1C[C@@H]1N(CC[C@@]32CC(=O)C(=C[C@H]13)OC)C)C.O.O.O.O
• Title of publication: pH-dependent, stereoselective dimerization of sinomenine.
• Authors of publication: Deng, Zhang-Shuang; Zhao, Yu; He, Cui-Cui; Jin, Jie; He, Yun-Mian; Li, Jian-Xin
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3879 - 3882
• a: 9.2012 ± 0.0008 Å
• b: 9.6796 ± 0.0008 Å
• c: 21.1948 ± 0.0017 Å
• α: 90°
• β: 93.783 ± 0.001°
• γ: 90°
• Cell volume: 1883.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No