Information card for entry 7240345

Structure parameters

• Common name: Chloroquinolin
• Chemical name: 3-((7-chloroquinolin-4-yl)oxy)propan-1-ol
• Formula: C12 H12 Cl N O2
• Calculated formula: C12 H12 Cl N O2
• SMILES: Clc1ccc2c(OCCCO)ccnc2c1
• Title of publication: Substituent Effects in the Crystallization Mechanisms of 7-chloro-4-substituted-Quinolines
• Authors of publication: Pereira Copetti, João Pedro; Salbego, Paulo Roberto dos Santos; Orlando, Tainára; Rosa, Jéssica Maria Luis; Fiss, Gabriela Fehn; Gomes de Oliveira, João Paulo; de Almeida Vasconcellos, Mário Luiz Araújo; Zanatta, Nilo; Bonacorso, Helio Gauze; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 17.4385 ± 0.0006 Å
• b: 4.8748 ± 0.0002 Å
• c: 25.7168 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2186.16 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No