Information card for entry 2010789

Structure parameters

• Common name: DPPE
• Chemical name: [2-(4-benzylphenoxy)ethyl]diethylammonium chloride
• Formula: C19 H26 Cl N O
• Calculated formula: C19 H26 Cl N O
• SMILES: [Cl-].c1ccc(cc1)Cc1ccc(cc1)OCC[NH+](CC)CC
• Title of publication: The antiestrogen [2-(4-benzylphenoxy)ethyl]diethylammonium chloride
• Authors of publication: Hempel, Andrew; Camerman, Norman; Dauter, Zbigniew; Mastropaolo, Donald; Camerman, Arthur
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 455 - 456
• a: 16.427 ± 0.002 Å
• b: 15.195 ± 0.002 Å
• c: 7.194 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.92 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes