Crystallography Open Database

Information card for entry 1505001

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Structure parameters

Formula	C10 H12 Br N3 O
Calculated formula	C10 H12 Br N3 O
SMILES	[Br-].O/N=C(C1=[NH+]CCN1)/c1ccccc1
Title of publication	A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.
Authors of publication	Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja
Journal of publication	Chemical research in toxicology
Year of publication	2008
Journal volume	21
Journal issue	2
Pages of publication	295 - 307
a	8.9232 ± 0.0006 Å
b	10.3244 ± 0.0007 Å
c	12.4802 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1149.76 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0313
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505001.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505001.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505001.cif
44426	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 1505000, 1505001, 1505002, 1505003 via cif-deposit CGI script.	1505001.cif