Information card for entry 7223822

Structure parameters

• Formula: C18 H15 Cl3 O5
• Calculated formula: C18 H15 Cl3 O5
• Title of publication: 3,5,7-Trimethoxyphenanthrene-1,4-dione: A new biologically relevant natural phenanthrenequinone derivative from Dioscorea prazeri and studies on its single X-ray crystallographic behavior, molecular docking and other physico-chemical properties
• Authors of publication: Brahmachari, Goutam; Das, Satipada; Biswas, Maya; Kumar, Abhishek; Srivastava, Ambrish Kumar; Misra, Neeraj
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.0645 ± 0.0003 Å
• b: 8.5088 ± 0.0004 Å
• c: 16.3254 ± 0.0007 Å
• α: 98.908 ± 0.002°
• β: 96.316 ± 0.002°
• γ: 103.939 ± 0.002°
• Cell volume: 929.77 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No