Crystallography Open Database

Information card for entry 4027287

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Structure parameters

Formula	C26 H28 N2 O6
Calculated formula	C26 H28 N2 O6
SMILES	[C@@H]1([C@@H]([C@]2(CC[C@H]([C@H]2O1)OCc1ccccc1)OCc1ccccc1)O)N1C=C(C(=O)NC1=O)C
Title of publication	Synthesis and Pairing Properties of Oligodeoxynucleotides Containing Bicyclo-RNA and Bicyclo-ANA Modifications
Authors of publication	Arben I. Haziri; Christian J. Leumann
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5861 - 5869
a	13.6243 ± 0.0001 Å
b	10.1431 ± 0.0001 Å
c	16.1047 ± 0.0001 Å
α	90°
β	90.032 ± 0.001°
γ	90°
Cell volume	2225.55 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027287.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027287.cif
81363	2013-04-15	cif/ Adding structures of 4027287 via cif-deposit CGI script.	4027287.cif