Information card for entry 1511779

Structure parameters

• Formula: C21 H26 F2 O4
• Calculated formula: C21 H26 F2 O4
• SMILES: FC(F)(C(=O)C12CC3CC(CC(C1)C3)C2)C(O)c1ccc(cc1)C(=O)C.O
• Title of publication: Evaluation of Difluoromethyl Ketones as Agonists of the γ-Aminobutyric Acid Type B (GABAB) Receptor.
• Authors of publication: Han, Changho; Salyer, Amy E.; Kim, Eun Hoo; Jiang, Xinyi; Jarrard, Rachel E.; Powers, Matthew S.; Kirchhoff, Aaron M.; Salvador, Tolani K.; Chester, Julia A.; Hockerman, Gregory H.; Colby, David A.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 2456 - 2465
• a: 20.784 ± 0.005 Å
• b: 10.63 ± 0.002 Å
• c: 8.5364 ± 0.0019 Å
• α: 90°
• β: 90.131 ± 0.016°
• γ: 90°
• Cell volume: 1886 ± 0.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.135
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.244
• Weighted residual factors for all reflections included in the refinement: 0.271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No