Information card for entry 7108454

Structure parameters

• Common name: Anthraquinone Derivative
• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: [C@H]12CC[C@H]([C@@H]3[C@H]1C(=O)c1c(C3=O)c(O)ccc1O)C=C2
• Title of publication: Design, synthesis and evaluation of small molecule reactive oxygen species generators as selective Mycobacterium tuberculosis inhibitors
• Authors of publication: Harinath Chakrapani; Allimuthu T. Dharmaraja
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10325
• a: 6.4103 ± 0.0008 Å
• b: 9.9437 ± 0.0012 Å
• c: 10.5905 ± 0.0013 Å
• α: 113.766 ± 0.002°
• β: 90.148 ± 0.002°
• γ: 97.772 ± 0.002°
• Cell volume: 610.93 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No