Information card for entry 2008990

Structure parameters

• Common name: [1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
• Chemical name: 1,3a,5-triphenyl-3a,4,5,6-tetrahydro-[1,2,4]oxadiazolo[4,5-a] [1,5]benzodiazepine
• Formula: C28 H23 N3 O
• Calculated formula: C28 H23 N3 O
• SMILES: O1N=C(N2c3ccccc3N[C@@H](C[C@]12c1ccccc1)c1ccccc1)c1ccccc1.O1N=C(N2c3ccccc3N[C@H](C[C@@]12c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 1,3a,5-Triphenyl-3a,4,5,6-tetrahydro-1,2,4-oxadiazolo[4,5-<i>a</i>][1,5]benzodiazepine
• Authors of publication: Xu, Jiaxi; Jin, Sheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1579 - 1581
• a: 10.961 ± 0.002 Å
• b: 11.775 ± 0.002 Å
• c: 10.452 ± 0.002 Å
• α: 112.6 ± 0.03°
• β: 108.47 ± 0.03°
• γ: 65.02 ± 0.03°
• Cell volume: 1109.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes