Crystallography Open Database

Information card for entry 4026012

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Structure parameters

Formula	C17 H18 N2 O8
Calculated formula	C17 H18 N2 O8
SMILES	c1(cc(=O)c2c(nc(=O)n(c2)[C@H]2C[C@@H]([C@@H](COC(=O)C)O2)OC(=O)C)o1)C
Title of publication	Tandem Reactions Leading to Bicyclic Pyrimidine Nucleosides and Benzopyran-4-ones
Authors of publication	Xuesen Fan; Yangyang Wang; Yingying Qu; Haiyun Xu; Yan He; Xinying Zhang; Jianji Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	982 - 985
a	9.4955 ± 0.001 Å
b	6.7112 ± 0.0007 Å
c	13.9717 ± 0.0015 Å
α	90°
β	100.821 ± 0.001°
γ	90°
Cell volume	874.53 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0332
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4026012.cif
178439	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 4/02/60.	4026012.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026012.cif
37421	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026012 via cif-deposit CGI script.	4026012.cif