Crystallography Open Database

Information card for entry 7112216

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Structure parameters

Formula	C17 H18 N2 O4
Calculated formula	C17 H18 N2 O4
SMILES	c1n(ccn1)[C@H]1C=C[C@H]2[C@@H](CO[C@@H](c3ccc(cc3)OC)O2)O1
Title of publication	One-pot synthesis of beta-N-glycosyl imidazole analogues via a palladium-catalysed decarboxylative allylation
Authors of publication	Shaohua Xiang; Jingxi He; Jimei Ma; Xue-Wei Liu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4222
a	7.1797 ± 0.0006 Å
b	9.6308 ± 0.001 Å
c	11.5304 ± 0.0012 Å
α	103.804 ± 0.003°
β	93.978 ± 0.003°
γ	95.999 ± 0.005°
Cell volume	766.34 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7112216.cif
180236	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 7/11/22.	7112216.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112216.cif
108402	2014-04-01	cif/ Adding structures of 7112216 via cif-deposit CGI script.	7112216.cif