Information card for entry 2004047

Structure parameters

• Chemical name: 1,8-Dimethyl-2-[(3-furancarbonyl)aminomethyl]-5-phenyl- 2,3-dihydro-1H-1,4-benzodiazepin-4-ium Chloride
• Formula: C23 H24 Cl N3 O2
• Calculated formula: C23 H24 Cl N3 O2
• Title of publication: 1,8-Dimethyl-2-(3-furanoylaminomethyl)-5-phenyl-2,3-dihydro-1<i>H</i>-1,4-benzodiazepin-4-ium Chloride
• Authors of publication: Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2177 - 2179
• a: 7.653 ± 0.004 Å
• b: 15.98 ± 0.01 Å
• c: 17.57 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.0885
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No