Crystallography Open Database

Information card for entry 4026838

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Structure parameters

Formula	C26 H21 Cl N2 O4
Calculated formula	C26 H21 Cl N2 O4
SMILES	c1(ccc(cc1)n1c(c(C(=O)c2ccccc2)nc1Oc1ccccc1)CC(=O)OCC)Cl
Title of publication	Synthesis of 1,2,4,5-Tetrasubstituted Imidazoles by a Sequential Aza-Wittig/Michael/Isomerization Reaction
Authors of publication	Yi-Bo Nie; Long Wang; Ming-Wu Ding
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	696 - 700
a	10.432 ± 0.002 Å
b	10.465 ± 0.0019 Å
c	11.533 ± 0.002 Å
α	90.692 ± 0.004°
β	108.767 ± 0.003°
γ	106.266 ± 0.004°
Cell volume	1137.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4026838.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026838.cif
178447	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 4/02/68.	4026838.cif
80892	2013-04-11	cif/ Adding structures of 4026838 via cif-deposit CGI script.	4026838.cif