Crystallography Open Database

Information card for entry 7111537

Preview

Structure parameters

Formula	C26 H25 N O5
Calculated formula	C26 H25 N O5
SMILES	N1(c2ccccc2)[C@@](c2ccccc2)([C@@H](c2ccccc2)C[C@@]1(O)C(=O)OC)C(=O)OC.N1(c2ccccc2)[C@](c2ccccc2)([C@H](c2ccccc2)C[C@]1(O)C(=O)OC)C(=O)OC
Title of publication	One-pot three-component tandem reaction of diazo compounds with anilines and unsaturated ketoesters: a novel synthesis of 2,3-dihydropyrrole derivatives
Authors of publication	Zhu, Yingguang; Zhai, Changwei; Yue, Yongli; Yang, Liping; Hu, Wenhao
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	11
Pages of publication	1362 - 1364
a	13.6991 ± 0.0006 Å
b	9.8616 ± 0.0005 Å
c	17.5991 ± 0.0008 Å
α	90°
β	105.526 ± 0.001°
γ	90°
Cell volume	2290.79 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7111537.cif
180229	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 7/11/15.	7111537.cif
96629	2014-01-29	cif/ Adding structures of 7111536, 7111537 via cif-deposit CGI script.	7111537.cif