Crystallography Open Database

Information card for entry 4109339

Preview

Structure parameters

Common name	05167a
Formula	C16 H16 N2 O4
Calculated formula	C16 H16 N2 O4
SMILES	O1[C@@H]([C@@H](O)C[C@@H]1N1C(=O)Nc2c3c1cccc3ccc2)CO
Title of publication	A Synthetic Nucleoside Probe that Discerns a DNA Adduct from Unmodified DNA
Authors of publication	Jiachang Gong; Shana J. Sturla
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4882 - 4883
a	6.5372 ± 0.0009 Å
b	8.6615 ± 0.0012 Å
c	23.493 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1330.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109339.cif
178839	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93.	4109339.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109339.cif
58105	2012-05-25	cif/ Adding structures of 4109339 via cif-deposit CGI script.	4109339.cif