Information card for entry 2210896

Structure parameters

• Chemical name: 1-[4-oxo-4-(2,4,6-trimethoxy­phenyl)but-1-yl]pyrrolidinium hydrochloride
• Formula: C17 H26 Cl N O4
• Calculated formula: C17 H26 Cl N O4
• SMILES: c1(cc(c(c(c1)OC)C(=O)CCC[NH+]1CCCC1)OC)OC.[Cl-]
• Title of publication: Buflomedil hydrochloride, a vasodilator drug
• Authors of publication: Krishnan Ravikumar; Balasubramanian Sridhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4832 - o4834
• a: 7.0333 ± 0.0005 Å
• b: 29.534 ± 0.002 Å
• c: 9.1257 ± 0.0006 Å
• α: 90°
• β: 104.757 ± 0.001°
• γ: 90°
• Cell volume: 1833.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0498
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes