Crystallography Open Database

Information card for entry 1506183

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Structure parameters

Formula	C35 H33 N5 O8
Calculated formula	C35 H33 N5 O8
SMILES	c1n(c(c(c2noc(C)n2)n1)N)[C@H]1[C@@H]([C@@H]([C@@H](COC(=O)c2ccc(cc2)C)O1)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
Title of publication	N-oxides of adenosine-type nucleosides undergo pyrimidine ring opening and closure to give 5-amino-4-(1,2,4-oxadiazol-3-yl)imidazole derivatives.
Authors of publication	Nowak, Ireneusz; Cannon, John F.; Robins, Morris J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4565 - 4568
a	10.9634 ± 0.0005 Å
b	6.2492 ± 0.0003 Å
c	24.277 ± 0.0017 Å
α	90°
β	97.714 ± 0.003°
γ	90°
Cell volume	1648.23 ± 0.16 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0418
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506183.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.	1506183.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506183.cif
48069	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506183 via cif-deposit CGI script.	1506183.cif