Information card for entry 2312028

Structure parameters

• Formula: C24 H22 N2 O3
• Calculated formula: C24 H22 N2 O3
• Title of publication: Hydrogen-bond-driven supramolecular helical assembly of a coumarin-substituted phthalonitrile derivative: synthesis and <i>in vitro</i> anticancer activity against colorectal adenocarcinoma
• Authors of publication: Topkan, Füsun; Özdemir, Mücahit; Özkan, Beyza Nur; Bozali, Kübra; Güler, Eray Metin; Zorlu, Yunus; Bulut, Mustafa; Görgülü, Ahmet Orhan; Yalçın, Bahattin
• Journal of publication: Acta Crystallographica Section D
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 49.85 ± 0.007 Å
• b: 49.85 ± 0.007 Å
• c: 4.9234 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10596 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.3201
• Weighted residual factors for all reflections included in the refinement: 0.3775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No