Information card for entry 7250950

Structure parameters

• Formula: C23 H18 Br2 N2 O3 S
• Calculated formula: C23 H18 Br2 N2 O3 S
• Title of publication: Supramolecular interplay: how non-covalent bonds affect the crystal packing of 2-arylmethylidenethiazolo[3,2-a]pyrimidines
• Authors of publication: Mingazhetdinova, Dilyara O.; Nefedova, Anna A.; Kozhikhov, Andrey A.; Agarkov, Artem S.; Litvinov, Igor A.; Frantsuzova, Lubov V.; Islamov, Daut R.; Solovieva, Svetlana E.; Antipin, Igor S.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 42
• Pages of publication: 6884 - 6893
• a: 9.9689 ± 0.0016 Å
• b: 10.4507 ± 0.0015 Å
• c: 10.9158 ± 0.0019 Å
• α: 77.441 ± 0.007°
• β: 85.094 ± 0.007°
• γ: 88.691 ± 0.007°
• Cell volume: 1105.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No