Information card for entry 7120377

Structure parameters

• Chemical name: 4,7-dimethyl-5-{3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy}coumarin
• Formula: C24 H27 F N2 O3
• Calculated formula: C24 H27 F N2 O3
• SMILES: O1C(=O)C=C(c2c(cc(cc12)C)OCCCN1CCN(CC1)c1c(cccc1)F)C
• 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: 7.7995 ± 0.0006 Å
• b: 9.8117 ± 0.0008 Å
• c: 14.8527 ± 0.0012 Å
• α: 78.625 ± 0.0019°
• β: 82.405 ± 0.0018°
• γ: 69.9762 ± 0.0018°
• Cell volume: 1044.36 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No