Information card for entry 4116102

Structure parameters

• Chemical name: 2(S)-amino-3-(1H-imidazol-4(5)-yl)propyl 4-bromobenzyl ether dihydrochloride
• Formula: C13 H18 Br Cl2 N3 O
• Calculated formula: C13 H18 Br Cl2 N3 O
• SMILES: Brc1ccc(COC[C@H](Cc2c[nH+]c[nH]2)[NH3+])cc1.[Cl-].[Cl-]
• Title of publication: A Proton Relay Process as the Mechanism of Activation of the Histamine H3-Receptor Determined by 1H NMR and ab Initio Quantum Mechanical Calculations
• Authors of publication: Jari T. Kovalainen; Johannes A. M. Christiaans; Risto Ropponen; Antti Poso; Mikael Peräkylä; Jouko Vepsäläinen; Reino Laatikainen; Jukka Gynther
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6989 - 6996
• a: 7.554 ± 0.001 Å
• b: 12.998 ± 0.001 Å
• c: 17.782 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No