Information card for entry 2242850

Structure parameters

• Chemical name: 3-Methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate
• Formula: C10 H12 N4 O2 S
• Calculated formula: C10 H12 N4 O2 S
• SMILES: s1ccnc1/N=N/c1c(OC)cc(N)cc1.O
• Title of publication: Crystal structure of 3-methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate
• Authors of publication: Phiromphu, Nutchanikan; Chainok, Kittipong; Songsasen, Apisit; Duangthongyou, Tanwawan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• Pages of publication: 354 - 357
• a: 9.051 ± 0.005 Å
• b: 11.526 ± 0.005 Å
• c: 10.893 ± 0.006 Å
• α: 90°
• β: 90.345 ± 0.016°
• γ: 90°
• Cell volume: 1136.4 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.154
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes