Information card for entry 7227684

Structure parameters

• Formula: C14 H13 Cl N2 O
• Calculated formula: C14 H13 Cl N2 O
• SMILES: Clc1cc(ncc1)CNc1c(cccc1)C(=O)C
• Title of publication: Efficient synthesis of novel N-substituted 2-carboxy-4-quinolones via lithium bis(trimethylsilyl)amide (LiHMDS)-induced in situ cyclocondensation reaction
• Authors of publication: Hasan, Phool; Aneja, Babita; Masood, Mir M.; Ahmad, Md. Belal; Yadava, Umesh; Daniliuc, Constantin G.; Abid, Mohammad
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 11367
• a: 14.5288 ± 0.001 Å
• b: 5.2501 ± 0.0004 Å
• c: 17.6225 ± 0.0012 Å
• α: 90°
• β: 113.257 ± 0.004°
• γ: 90°
• Cell volume: 1234.98 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2002
• Residual factor for significantly intense reflections: 0.18
• Weighted residual factors for significantly intense reflections: 0.3342
• Weighted residual factors for all reflections included in the refinement: 0.3428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No