Information card for entry 2023323

Structure parameters

• Chemical name: 2-{4-[(<i>E</i>)-(4-Acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone
• Formula: C19 H13 Br N2 O3 S
• Calculated formula: C19 H13 Br N2 O3 S
• Title of publication: Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a compound with bromine...oxygen-type contacts
• Authors of publication: Santhosh Kumar, S.; Srinivasa, H.T; Harish Kumar, M.; Devarajegowda, H. C.; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 10.5425 ± 0.0013 Å
• b: 3.8532 ± 0.0005 Å
• c: 42.419 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1723.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No