Information card for entry 1501660

Structure parameters

• Formula: C26 H26 N2 O2
• Calculated formula: C26 H26 N2 O2
• SMILES: C1(OC(=O)N2CCN(C[C@H]12)[C@@H](C)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and separation of the enantiomers of the neuropeptide S receptor antagonist (9R/S)-3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide (SHA 68).
• Authors of publication: Trapella, Claudio; Pela, Michela; Del Zoppo, Luisa; Calo, Girolamo; Camarda, Valeria; Ruzza, Chiara; Cavazzini, Alberto; Costa, Valentina; Bertolasi, Valerio; Reinscheid, Rainer K.; Salvadori, Severo; Guerrini, Remo
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 2738 - 2744
• a: 11.2339 ± 0.0002 Å
• b: 11.6808 ± 0.0003 Å
• c: 16.4783 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.3 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No