Information card for entry 7250947

Structure parameters

• Formula: C23 H18 Br Cl N2 O3 S
• Calculated formula: C23 H18 Br Cl 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: 9.414 ± 0.0019 Å
• b: 10.97 ± 0.002 Å
• c: 20.797 ± 0.004 Å
• α: 90°
• β: 94.98 ± 0.03°
• γ: 90°
• Cell volume: 2139.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7527 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No