Information card for entry 2003940

Structure parameters

• Chemical name: 1-mésityl-3a-méthyl-5-phényl-3,3a,4,11-tétrahydro-3H-[1,2,4] oxadiazolo [4,5-a] [1,5] benzodiazépine
• Formula: C26 H25 N3 O
• Calculated formula: C26 H25 N3 O
• SMILES: Cc1cc(C)c(c(c1)C)C1=NO[C@]2(N1c1ccccc1N=C(C2)c1ccccc1)C
• Title of publication: 1-Mésityl-3a-méthyl-5-phényl-3a,4-dihydro[1,2,4]oxadiazolo[4,5-<i>a</i>][1,5]benzodiazépine
• Authors of publication: Chiaroni, A.; Riche, C.; Baouid, A.; Benharref, A.; Hasnaoui, A.; Lavergne, J.-P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1898 - 1900
• a: 8.521 ± 0.003 Å
• b: 15.367 ± 0.006 Å
• c: 16.892 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2211.9 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No