Information card for entry 7155255

Structure parameters

• Formula: C21 H13 N O2
• Calculated formula: C21 H13 N O2
• SMILES: c1cccc2c1oc1c2C(=O)N(c2ccccc2)c2ccccc12
• 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: 5.2728 ± 0.0002 Å
• b: 25.33 ± 0.0007 Å
• c: 11.4784 ± 0.0004 Å
• α: 90°
• β: 99.154 ± 0.002°
• γ: 90°
• Cell volume: 1513.53 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No