Information card for entry 2005667

Structure parameters

• Chemical name: (-)-(R)-N-[3,4-dihydro-2H-1-benzopyran-2-yl)methyl]- N'-(1,4,5,6-tetrahydro-2-pyrimidyl)-1,3-propanediamine dihydrobromide
• Formula: C17 H28 Br2 N4 O
• Calculated formula: C17 H28 Br2 N4 O
• Title of publication: ({-})-(<i>R</i>)-<i>N</i>-[(3,4-Dihydro-2<i>H</i>-1-benzopyran-2-yl)methyl]-<i>N</i>'-(1,4,5,6-tetrahydro-2-pyrimidyl)-1,3-propanediaminium Dibromide
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2795 - 2797
• a: 7.7033 ± 0.0002 Å
• b: 8.4943 ± 0.0002 Å
• c: 15.4169 ± 0.0005 Å
• α: 90°
• β: 96.201 ± 0.005°
• γ: 90°
• Cell volume: 1002.89 ± 0.05 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0842
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No