Information card for entry 7218821

Structure parameters

• Formula: C42 H48 N4 O6
• Calculated formula: C42 H48 N4 O6
• SMILES: N1([C@@H]2c3cc(Oc4c5[C@@H](N(CCc5cc(OC)c4OC)C)Cc4ccc(OC)c(Oc5ccc(C2)cc5)c4)c(OC)cc3CC1)C.N#CC.N#CC
• Title of publication: Synthesis, crystal structures and phase transformation of the new solid-state forms of tetrandrine
• Authors of publication: Zhou, Zhengzheng; Tong, Henry H. Y.; Li, Liang; Shek, Fanny L. Y.; Lv, Yang; Zheng, Ying
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 107
• Pages of publication: 62586
• a: 9.70383 ± 0.0001 Å
• b: 15.06419 ± 0.00015 Å
• c: 26.1648 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3824.78 ± 0.07 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0358
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No