Information card for entry 2201127

Structure parameters

• Chemical name: 1-(3-Chloro-4-tolyl)-5-méthylthio-3a-phényl-3a,11-dihydro-4H-[1,2,4] oxadiazolo[5,4-d][1,5]benzodiazépine
• Formula: C24 H20 Cl N3 O S
• Calculated formula: C24 H20 Cl N3 O S
• SMILES: Clc1c(ccc(C2=NOC3(N2c2c(N=C(SC)C3)cccc2)c2ccccc2)c1)C
• Title of publication: 1-(3-Chloro-4-tolyl)-5-méthylthio-3a-phényl-3a,11-dihydro-4<i>H</i>-[1,2,4]oxadiazolo[5,4-<i>d</i>][1,5]benzodiazépine
• Authors of publication: El Hazazi, S.; Baouid, A.; Hasnaoui, A.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o548 - o550
• a: 8.689 ± 0.0004 Å
• b: 18.8253 ± 0.0009 Å
• c: 13.3728 ± 0.0007 Å
• α: 90°
• β: 103.47 ± 0.003°
• γ: 90°
• Cell volume: 2127.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes