Information card for entry 1511904

Structure parameters

• Formula: C12 H14 Cl2 O5 S
• Calculated formula: C12 H14 Cl2 O5 S
• SMILES: ClC(Cl)C1(O)CC(=O)c2cc(O)cc(O)c12.S(=O)(C)C
• Title of publication: Tripartin, a Histone Demethylase Inhibitor from a Bacterium Associated with a Dung Beetle Larva.
• Authors of publication: Kim, Seong-Hwan; Kwon, So Hee; Park, Seon-Hui; Lee, Jae Kyun; Bang, Hea-Son; Nam, Sang-Jip; Kwon, Hak Cheol; Shin, Jongheon; Oh, Dong-Chan
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1834 - 1837
• a: 8.1107 ± 0.0012 Å
• b: 9.1475 ± 0.0016 Å
• c: 11.4039 ± 0.0019 Å
• α: 106.487 ± 0.005°
• β: 103.627 ± 0.004°
• γ: 104.156 ± 0.004°
• Cell volume: 743.1 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No