Information card for entry 7240346

Structure parameters

• Common name: 2-((7-chloroquinolin-4-yl)oxy)ethan-1-ol
• Chemical name: 2-((7-chloroquinolin-4-yl)oxy)ethan-1-ol
• Formula: C11 H10 Cl N O2
• Calculated formula: C11 H10 Cl N O2
• SMILES: Clc1cc2c(c(OCCO)ccn2)cc1
• 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: 4.3139 ± 0.0002 Å
• b: 25.5732 ± 0.0014 Å
• c: 9.571 ± 0.0005 Å
• α: 90°
• β: 102.074 ± 0.002°
• γ: 90°
• Cell volume: 1032.52 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No