Information card for entry 7250949

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: 7.663 ± 0.0004 Å
• b: 10.8463 ± 0.0006 Å
• c: 13.3597 ± 0.0007 Å
• α: 105.308 ± 0.002°
• β: 93.899 ± 0.002°
• γ: 91.273 ± 0.002°
• Cell volume: 1067.59 ± 0.1 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No