Crystallography Open Database

Information card for entry 7112731

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Structure parameters

Formula	C12 H18 N2 O4
Calculated formula	C12 H18 N2 O4
SMILES	CO[C@@H]1[C@@H]([C@@H](CO)O[C@H]1c1cc(c(nc1)N)C)O
Title of publication	2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment
Authors of publication	Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom
Journal of publication	MedChemComm
Year of publication	2011
Journal volume	2
Journal issue	6
Pages of publication	550
a	25.4843 ± 0.0004 Å
b	25.4843 ± 0.0004 Å
c	4.9785 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	2800.11 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112731.cif
180241	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112731.cif
111972	2014-04-28	cif/ Adding structures of 7112730, 7112731 via cif-deposit CGI script.	7112731.cif