Information card for entry 4515938

Structure parameters

• Formula: C11 H10 Cl2 O3
• Calculated formula: C11 H10 Cl2 O3
• SMILES: ClC(Cl)[C@]12O[C@]31C(=CC(=O)C=C3OC)CC2.ClC(Cl)[C@@]12O[C@@]31C(=CC(=O)C=C3OC)CC2
• Title of publication: Synthetic Studies toward the Natural Product Tripartin, the First Natural Histone Lysine Demethylase Inhibitor.
• Authors of publication: Dethe, Dattatraya H.; Boda, Raghavender
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 9303 - 9309
• a: 17.4884 ± 0.0011 Å
• b: 7.707 ± 0.0004 Å
• c: 16.2535 ± 0.0009 Å
• α: 90°
• β: 94.034 ± 0.002°
• γ: 90°
• Cell volume: 2185.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No