Information card for entry 7241604

Structure parameters

• Chemical name: colchicine
• Formula: C28 H31 N O9 S
• Calculated formula: C28 H31 N O9 S
• SMILES: S(=O)(=O)([O-])c1ccccc1.O(c1c(OC)cc2c(c1OC)C1=CC=C(OC)C(C=C1[C@@H](NC(=O)C)CC2)=[OH+])C
• Title of publication: Stabilizing photo-sensitive colchicine through rebalancing electron distribution of the reactive tropolone ring
• Authors of publication: Ma, Xiaoyu; Zhu, Bingqing; Yang, Zeen; Jiang, Yuhang; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 30 - 34
• a: 12.7125 ± 0.0006 Å
• b: 8.0135 ± 0.0003 Å
• c: 12.9098 ± 0.0006 Å
• α: 90°
• β: 91.92 ± 0.002°
• γ: 90°
• Cell volume: 1314.4 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No