Crystallography Open Database

Information card for entry 1571210

Preview

Coordinates	1571210.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
Chemical name	penciclovir
Formula	C10 H15 N5 O3
Calculated formula	C10 H15 N5 O3
SMILES	O=c1[nH]c(nc2n(cnc12)CCC(CO)CO)N
Title of publication	Shape memory and self-healing in a molecular crystal with inverse temperature symmetry breaking.
Authors of publication	Meng, Jiantao; Su, Yuan; Zhu, Hang; Cai, Ting
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5738 - 5745
a	11.8542 ± 0.0016 Å
b	10.8829 ± 0.0013 Å
c	8.9354 ± 0.0012 Å
α	90°
β	99.888 ± 0.005°
γ	90°
Cell volume	1135.6 ± 0.3 Å³
Cell temperature	380 K
Ambient diffraction temperature	380 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	0.1107
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
291583 (current)	2024-05-05	cif/ Updating files of 1571210, 1571211 Original log message: Adding full bibliography for 1571210--1571211.cif.	1571210.cif
290416	2024-03-09	cif/ Adding structures of 1571210, 1571211 via cif-deposit CGI script.	1571210.cif