Information card for entry 2009986

Structure parameters

• Chemical name: 2-(4-Cyanobenzoylaminomethyl)-1-methyl-5-(3-thienyl)-2,3-dihydro- 1H-1,4-benzodiazepine p-Toluenesulphonate
• Formula: C30 H28 N4 O4 S2
• Calculated formula: C30 H28 N4 O4 S2
• Title of publication: 2-(4-Cyanobenzoylaminomethyl)-1-methyl-5-(3-thienyl)-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium <i>p</i>-toluenesulfonate
• Authors of publication: Peeters, O.M.; Blaton, N.M.; Meurisse, R.L.; De Ranter, C.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1350 - 1352
• a: 7.727 ± 0.004 Å
• b: 33.04 ± 0.02 Å
• c: 11.264 ± 0.006 Å
• α: 90°
• β: 101.57 ± 0.03°
• γ: 90°
• Cell volume: 2817 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.0843
• Goodness-of-fit parameter for significantly intense reflections: 3.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No