Crystallography Open Database

Information card for entry 4111703

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Structure parameters

Formula	C11 H15 Br N4 O5
Calculated formula	C11 H15 Br N4 O5
SMILES	N1C(=O)N=C2C(=C1N)C(Br)=CN2[C@H]1C[C@H](O)[C@H](O1)CO.O
Title of publication	Base-Pairing, Tautomerism, and Mismatch Discrimination of 7-Halogenated 7-Deaza-2'-deoxyisoguanosine: Oligonucleotide Duplexes with Parallel and Antiparallel Chain Orientation
Authors of publication	Frank Seela; Xiaohua Peng; Hong Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7739 - 7751
a	6.8229 ± 0.0009 Å
b	10.7754 ± 0.0018 Å
c	18.558 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1364.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0659
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4111703.cif
178888	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/17.	4111703.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111703.cif
63307	2012-07-26	cif/ Adding structures of 4111703 via cif-deposit CGI script.	4111703.cif