Information card for entry 2008380

Structure parameters

• Chemical name: 7,11-Dihydro-9,10-dimethoxy-3,11b-diphenyl[1,2,4]oxadiazolo[5,4-a][2,3] benzodiazepin-6(5H)-one
• Formula: C24 H21 N3 O4
• Calculated formula: C24 H21 N3 O4
• SMILES: O=C1NN2C(c3c(C1)cc(c(c3)OC)OC)(ON=C2c1ccccc1)c1ccccc1
• Title of publication: 7,11b-Dihydro-9,10-dimethoxy-3,11b-diphenyl[1,2,4]oxadiazolo[5,4-<i>a</i>][2,3]benzodiazepin-6(5<i>H</i>)-one
• Authors of publication: Bruno, Giuseppe; Chimirri, Alba; Gitto, Rosaria; Nicoló, Francesco; Scopelliti, Rosario
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 685 - 687
• a: 9.308 ± 0.002 Å
• b: 10.6395 ± 0.0019 Å
• c: 11.225 ± 0.002 Å
• α: 86.959 ± 0.016°
• β: 70.753 ± 0.019°
• γ: 79.375 ± 0.018°
• Cell volume: 1031.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.0754
• Goodness-of-fit parameter for all reflections: 0.796
• Goodness-of-fit parameter for significantly intense reflections: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes