Information card for entry 7250951

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: 9.8663 ± 0.0008 Å
• b: 10.374 ± 0.0009 Å
• c: 10.8917 ± 0.0009 Å
• α: 78.015 ± 0.003°
• β: 85.853 ± 0.003°
• γ: 88.601 ± 0.003°
• Cell volume: 1087.59 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No