Information card for entry 2228532

Structure parameters

• Common name: dibucaine
• Chemical name: 2-Butoxy-<i>N</i>-[2-(diethylamino)ethyl]quinoline-4-carboxamide
• Formula: C20 H29 N3 O2
• Calculated formula: C20 H29 N3 O2
• SMILES: O=C(NCCN(CC)CC)c1cc(OCCCC)nc2ccccc12
• Title of publication: 2-Butoxy-<i>N</i>-[2-(diethylamino)ethyl]quinoline-4-carboxamide (dibucaine)
• Authors of publication: Van Eerdenbrugh, Bernard; Fanwick, Phillip E.; Taylor, Lynne S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3189
• a: 4.9323 ± 0.0001 Å
• b: 7.2044 ± 0.0001 Å
• c: 26.9914 ± 0.0019 Å
• α: 94.08 ± 0.007°
• β: 90.611 ± 0.006°
• γ: 94.728 ± 0.007°
• Cell volume: 953.3 ± 0.07 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes