Crystallography Open Database

Information card for entry 2311964

2311963 << 2311964 >> 2311965

Preview

Coordinates	2311964.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1<i>H</i>-purin-6-one
Formula	C9 H13 N5 O4
Calculated formula	C9 H13 N5 O4
SMILES	O=c1[nH]c(N)nc2n(cnc12)COC(CO)CO
Title of publication	Polymorphs of the antiviral drug ganciclovir.
Authors of publication	Roque-Flores, Roxana L; Guzei, Ilia A.; Matos, Jivaldo do Rosario; Yu, Lian
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1116 - 1120
a	4.6448 ± 0.001 Å
b	15.632 ± 0.003 Å
c	14.13 ± 0.003 Å
α	90°
β	91.632 ± 0.01°
γ	90°
Cell volume	1025.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
246188 (current)	2019-12-26	cif/ Adding structures of 2311964 via cif-deposit CGI script.	2311964.cif