Information card for entry 7120376

Structure parameters

• Chemical name: 6-acetyl-4,7-dimethyl-5-[3-(morpholin-4-yl)propoxycoumarin
• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• Title of publication: Development of selective agents targeting serotonin 5HT1A receptors with subnanomolar activities based on a coumarin core
• Authors of publication: Ostrowska, Kinga; Grzeszczuk, David; Głuch-Lutwin, Monika; Gryboś, Anna; Siwek, Agata; Dobrzycki, Lukasz; Trzaskowski, Bartosz
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2017
• a: 17.1277 ± 0.0016 Å
• b: 9.9821 ± 0.0009 Å
• c: 10.6929 ± 0.0009 Å
• α: 90°
• β: 96.349 ± 0.002°
• γ: 90°
• Cell volume: 1817 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No