Information card for entry 2010969

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: 2(<i>S</i>)-Amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl cyclohexylmethyl ether dihydrochloride and 2(<i>S</i>)-amino-3-[1<i>H</i>-imidazol-4(5)-yl]propyl 4-bromobenzyl ether dihydrochloride
• Authors of publication: Kovalainen, Jari T.; Wegelius, Elina; Christiaans, Johannes A. M.; Huuskonen, Juhani; Gynther, Jukka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: e216 - e217
• a: 7.553 ± 0.0002 Å
• b: 12.9964 ± 0.0006 Å
• c: 17.78 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.32 ± 0.13 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: 0.088
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes