Crystallography Open Database

Information card for entry 2300265

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Original paper (by DOI)	HTML

Structure parameters

Common name	8-(3-chloroiminephenyl)xantine
Chemical name	8-{[(1E)-(3-bromophenyl)methylene]amino}-1,3,7-trimethyl-3,7-dihydro- -1H-purine-2,6-dione
Formula	C15 H14 Br N5 O2
Calculated formula	C15 H14 Br N5 O2
SMILES	c1(n(c2c(n1)N(C(=O)N(C2=O)C)C)C)/N=C/c1cccc(c1)Br
Title of publication	Crystal structure study of selected xanthine derivatives
Authors of publication	Lasocha, W.; Gaweł, B.; Rafalska-Lasocha, A.; Pawłowski, M.; Talik, P.; Paszkowicz, W.
Journal of publication	Journal of Applied Crystallography
Year of publication	2010
Journal volume	43
Journal issue	1
Pages of publication	163 - 167
a	11.479 ± 0.002 Å
b	14.738 ± 0.003 Å
c	4.476 ± 0.0008 Å
α	93.65 ± 0.02°
β	94.16 ± 0.01°
γ	93.71 ± 0.02°
Cell volume	751.9 ± 0.2 Å³
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.0991
Method of determination	powder diffraction
Diffraction radiation wavelength	0.79989 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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