Information card for entry 2242851

Structure parameters

• Chemical name: (<i>Z</i>)-6-[(5-Chloro-2-methoxyanilino)methylidene]-2-hydroxycyclohexa-2,4-dien-1-one
• Formula: C14 H12 Cl N O3
• Calculated formula: C14 H12 Cl N O3
• SMILES: Clc1cc(N/C=C2\C(=O)C(O)=CC=C2)c(OC)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of a Schiff base: (<i>Z</i>)-6-[(5-chloro-2-methoxyanilino)methylidene]-2-hydroxycyclohexa-2,4-dien-1-one
• Authors of publication: Demir Kanmazalp, Sibel; Doĝan, Onur Erman; Taşdemir, Volkan; Dege, Necmi; Aĝar, Erbil; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 362 - 366
• a: 14.7251 ± 0.0009 Å
• b: 14.4444 ± 0.0009 Å
• c: 6.1698 ± 0.0004 Å
• α: 90°
• β: 98.241 ± 0.005°
• γ: 90°
• Cell volume: 1298.74 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes