Information card for entry 7059416

Structure parameters

• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: O=C1c2n(CC)c(nc2C(=O)c2c1cccc2)C
• Title of publication: Synthesis and biological activity of imidazole based 1,4-naphthoquinones
• Authors of publication: Choudhari, Dinkar; Salunke-Gawali, Sunita; Chakravarty, Debamitra; Shaikh, Samir R.; Lande, Dipali N.; Gejji, Shridhar P.; Rao, Pradeep Kumar; Satpute, Surekha; Puranik, Vedavati G.; Gonnade, Rajesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 6889 - 6901
• a: 8.122 ± 0.0003 Å
• b: 15.5877 ± 0.0005 Å
• c: 9.2916 ± 0.0003 Å
• α: 90°
• β: 104.519 ± 0.001°
• γ: 90°
• Cell volume: 1138.78 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No