Information card for entry 2312029

Structure parameters

• Formula: C16 H20 O3
• Calculated formula: C16 H20 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: 29.189 ± 0.008 Å
• b: 5.5877 ± 0.0015 Å
• c: 8.686 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1416.7 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No