Information card for entry 7241612

Structure parameters

• Formula: C14 H14 O4 S
• Calculated formula: C14 H14 O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.[OH+]=C1C=CC=CC=C1
• 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: 9.5417 ± 0.0004 Å
• b: 10.8327 ± 0.0003 Å
• c: 12.7884 ± 0.0005 Å
• α: 90°
• β: 101.427 ± 0.001°
• γ: 90°
• Cell volume: 1295.64 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No