Information card for entry 7059414

Structure parameters

• Formula: C12 H8 Cl N O3
• Calculated formula: C12 H8 Cl N O3
• SMILES: ClC1=C(NC(=O)C)C(=O)c2ccccc2C1=O
• 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: 10.1825 ± 0.0005 Å
• b: 6.9858 ± 0.0003 Å
• c: 15.3143 ± 0.0007 Å
• α: 90°
• β: 95.202 ± 0.002°
• γ: 90°
• Cell volume: 1084.86 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No