Information card for entry 2018895

Structure parameters

• Chemical name: 8-Methcarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride monohydrate
• Formula: C11 H21 Cl N2 O3
• Calculated formula: C11 H21 Cl N2 O3
• SMILES: [Cl-].O=C(OC)N1C2=[N+](CCCCC2)CCC1.O
• Title of publication: Hydrogen-bonded and π-interaction assembly in two 8-alkoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride salts
• Authors of publication: Mesto, E.; Quaranta, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 444 - 447
• a: 6.6506 ± 0.0004 Å
• b: 15.5432 ± 0.001 Å
• c: 13.2041 ± 0.001 Å
• α: 90°
• β: 90.237 ± 0.005°
• γ: 90°
• Cell volume: 1364.92 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes