Information card for entry 2225443

Structure parameters

• Chemical name: 2-Bromoethyl 2-chloro-6-methylquinoline-3-carboxylate
• Formula: C13 H11 Br Cl N O2
• Calculated formula: C13 H11 Br Cl N O2
• SMILES: Cc1cc2cc(C(=O)OCCBr)c(nc2cc1)Cl
• Title of publication: 2-Bromoethyl 2-chloro-6-methylquinoline-3-carboxylate
• Authors of publication: Benzerka, Saida; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o1006
• a: 6.174 ± 0.0004 Å
• b: 29.0515 ± 0.0014 Å
• c: 7.2875 ± 0.0004 Å
• α: 90°
• β: 99.167 ± 0.003°
• γ: 90°
• Cell volume: 1290.42 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes