Information card for entry 2201967

Structure parameters

• Formula: C17 H14 Cl2 N2 S
• Calculated formula: C17 H14 Cl2 N2 S
• SMILES: ClC1(Cl)N2C1(CC(=Nc1c2cccc1)SC)c1ccccc1
• Title of publication: 1,1-Dichloro-3-méthylthio-1a-phényl-1,1a,2,9-tétrahydroaziridino[2,1-<i>d</i>][1,5]benzodiazépine
• Authors of publication: El Hazazi, S.; Baouid, S.; Hasnaoui, A.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o713 - o715
• a: 9.2941 ± 0.0001 Å
• b: 9.7513 ± 0.0002 Å
• c: 17.851 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1617.83 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes