Crystallography Open Database

Information card for entry 4116102

Preview

Coordinates	4116102.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
178932 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61.	4116102.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4116102.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116102.cif
70680	2013-01-03	cif/ Adding structures of 4116102 via cif-deposit CGI script.	4116102.cif