Crystallography Open Database

Information card for entry 7222441

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Structure parameters

Formula	C26 H23 N O4 S
Calculated formula	C26 H23 N O4 S
SMILES	S(=O)(=O)(N1C(=C(C(C1=C)c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C
Title of publication	Tridentate P,N,N-ligand promoted copper-catalyzed [3+2] cycloaddition of propargylic esters with β-enamino esters: synthesis of highly functionalized pyrroles
Authors of publication	Li, Qing; Hou, Chuan-Jin; Hui, Yun-Ze; Liu, Yan-Jun; Yang, Rui-Feng; Hu, Xiang-Ping
Journal of publication	RSC Adv.
Year of publication	2015
a	9.9973 ± 0.0018 Å
b	19.663 ± 0.003 Å
c	11.499 ± 0.002 Å
α	90°
β	103.524 ± 0.002°
γ	90°
Cell volume	2197.8 ± 0.6 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222441.cif
160447	2015-10-06	cif/ Adding structures of 7222441 via cif-deposit CGI script.	7222441.cif