Information card for entry 2224475

Structure parameters

• Common name: 4-Desoxy-4β-(4-methoxycarbonyl-1,2,3-triazol-1-yl)podophyllotoxin
• Chemical name: methyl 1-[12-oxo-10-(3,4,5-trimethoxyphenyl)-4,6,13- trioxatetracyclo[7.7.0.0^3,7^.0^11,15^]hexadeca-1,3(7),8-trien-16-yl]- 1<i>H</i>-1,2,3-triazole-4-carboxylate dichloromethane solvate
• Formula: C27 H27 Cl2 N3 O9
• Calculated formula: C27 H27 Cl2 N3 O9
• SMILES: O(c1cc(cc(OC)c1OC)[C@@H]1c2cc3OCOc3cc2[C@@H](n2nnc(c2)C(=O)OC)[C@H]2COC(=O)[C@H]12)C.ClCCl
• Title of publication: 4-Desoxy-4β-(4-methoxycarbonyl-1,2,3-triazol-1-yl)podophyllotoxin dichloromethane solvate
• Authors of publication: Zuo, Song; Chen, Hong; Lu, Yanling; Cao, Bo; Liu, Dailin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3257
• a: 10.377 ± 0.002 Å
• b: 12.639 ± 0.003 Å
• c: 20.463 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.8 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes