Information card for entry 2018894

Structure parameters

• Chemical name: 8-Phenoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride
• Formula: C16 H21 Cl N2 O2
• Calculated formula: C16 H21 Cl N2 O2
• SMILES: [Cl-].O=C(Oc1ccccc1)N1C2=[N+](CCCCC2)CCC1
• 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: 10.1805 ± 0.0002 Å
• b: 14.5849 ± 0.0004 Å
• c: 10.3843 ± 0.0002 Å
• α: 90°
• β: 100.404 ± 0.001°
• γ: 90°
• Cell volume: 1516.53 ± 0.06 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: 0.054
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0459
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes