Information card for entry 7112106

Structure parameters

• Common name: AZ12576722, AZ SBBG: 2006-10-306
• Chemical name: (4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
• Formula: C18 H18 Br N O2
• Calculated formula: C18 H18 Br N O2
• SMILES: Brc1ccc([C@H]2N(C(=O)C2(C)C)c2ccc(OC)cc2)cc1
• Title of publication: Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)
• Authors of publication: McCoull, William; Augustin, Martin; Blake, Caroline; Ertan, Anne; Kilgour, Elaine; Krapp, Stephan; Moore, Jane E.; Newcombe, Nicholas J.; Packer, Martin J.; Rees, Amanda; Revill, John; Scott, James S.; Selmi, Nidhal; Gerhardt, Stefan; Ogg, Derek J.; Steinbacher, Stefan; Whittamore, Paul R. O.
• Journal of publication: MedChemComm
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 57
• a: 5.975 ± 0.0002 Å
• b: 11.69 ± 0.0003 Å
• c: 23.785 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1661.33 ± 0.08 ų
• Cell temperature: 200 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No