Information card for entry 1503454

Structure parameters

• Formula: C25 H22 N2 O4
• Calculated formula: C25 H22 N2 O4
• SMILES: O(Cc1ccccc1)c1cncc(c1)[C@H]1C[C@@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1
• Title of publication: Chemistry and Behavioral Studies Identify Chiral Cyclopropanes as Selective α4β2-Nicotinic Acetylcholine Receptor Partial Agonists Exhibiting an Antidepressant Profile.
• Authors of publication: Zhang, Hankun; Tückmantel, Werner; Eaton, J. Brek; Yuen, Po-Wai; Yu, Li-Fang; Bajjuri, Krishna Mohan; Fedolak, Allison; Wang, Daguang; Ghavami, Afshin; Caldarone, Barbara; Paterson, Neil E.; Lowe, David A.; Brunner, Daniela; Lukas, Ronald J.; Kozikowski, Alan P.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2012
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 717 - 724
• a: 6.2608 ± 0.0002 Å
• b: 27.9762 ± 0.002 Å
• c: 11.5615 ± 0.0004 Å
• α: 89.99 ± 0.006°
• β: 90.002 ± 0.006°
• γ: 89.995 ± 0.006°
• Cell volume: 2025.04 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No