Crystallography Open Database

Information card for entry 2241768

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Structure parameters

Chemical name	6,7-Dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]\ purin-9(5<i>H</i>)-one
Formula	C7 H7 N5 O3
Calculated formula	C7 H7 N5 O3
SMILES	O=c1n2c(nc3[nH]cnc13)N[C@H](O)[C@H]2O.O=c1n2c(nc3[nH]cnc13)N[C@@H](O)[C@@H]2O
Title of publication	Crystal structure of 6,7-dihydroxy-6,7-dihydro-3<i>H</i>-imidazo[1,2-<i>a</i>]purin-9(5<i>H</i>)-one
Authors of publication	Guo, Wei; Li, Cheng-Xun; Lv, Jie; Wang, Jing
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	8
Pages of publication	1147 - 1149
a	6.8925 ± 0.0004 Å
b	7.6352 ± 0.0004 Å
c	8.0605 ± 0.0006 Å
α	95.063 ± 0.005°
β	105.135 ± 0.006°
γ	107.647 ± 0.005°
Cell volume	383.69 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
184526 (current)	2016-07-20	cif/ hkl/ Adding structures of 2241768 via cif-deposit CGI script.	2241768.cif 2241768.hkl