Information card for entry 7063182

Structure parameters

• Chemical name: 3ia
• Formula: C21 H15 Cl N2 O
• Calculated formula: C21 H15 Cl N2 O
• SMILES: c1(ccc2c(c(c(c(n2=O)N)c2ccccc2)c2ccccc2)c1)Cl
• Title of publication: KHMDS mediated ring-opening/reconstruction of anthranils with arylacetonitriles: synthesis of multisubstituted 2-aminoquinoline N-oxides
• Authors of publication: Jat, Ram Singh; Singh, Gautami; Bhanuchandra, M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 8574 - 8577
• a: 7.2658 ± 0.0002 Å
• b: 7.9217 ± 0.0002 Å
• c: 29.7691 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.43 ± 0.09 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No