Crystallography Open Database

Information card for entry 1506340

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Structure parameters

Chemical name	7-Benzyl-1-heptyl-1,7-dihydro-purin-6-one
Formula	C19 H26 N4 O2
Calculated formula	C19 H26 N4 O2
SMILES	n1(cnc2c(n(cn2)Cc2ccccc2)c1=O)CCCCCCC.O
Title of publication	Traceless Solid-Phase Synthesis of N1,N7-Disubstituted Purines
Authors of publication	Fu, Han; Lam, Yulin
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2005
Journal volume	7
Journal issue	5
Pages of publication	734
a	17.164 ± 0.003 Å
b	8.4372 ± 0.0014 Å
c	13.333 ± 0.002 Å
α	90°
β	99.752 ± 0.004°
γ	90°
Cell volume	1902.9 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0591
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506340.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.	1506340.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506340.cif
50007	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506340, 1506341 via cif-deposit CGI script.	1506340.cif