Information card for entry 7155254

Structure parameters

• Formula: C24 H16 Br N O5 S
• Calculated formula: C24 H16 Br N O5 S
• SMILES: CSc1c(c2cc3c(cc2Br)OCO3)c(=O)c2cc3c(cc2n1c1ccccc1)OCO3
• Title of publication: Double heteroannulation of S,N-acetals: a facile access to quinolone derivatives.
• Authors of publication: Janni, Manojkumar; Arora, Sahil; Peruncheralathan, S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8781 - 8788
• a: 10.4343 ± 0.0004 Å
• b: 14.6016 ± 0.0005 Å
• c: 13.8826 ± 0.0004 Å
• α: 90°
• β: 92.748 ± 0.002°
• γ: 90°
• Cell volume: 2112.69 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1298
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No