Crystallography Open Database

Information card for entry 4123029

Preview

Structure parameters

Formula	C22 H23 N O3 S
Calculated formula	C22 H23 N O3 S
SMILES	S(=O)(=O)(N1Cc2c(C1)c(c1c(c2C)C(=O)CCC=C1)C)c1ccc(cc1)C
Title of publication	Ni(NHC)]-Catalyzed Cycloaddition of Diynes and Tropone: Apparent Enone Cycloaddition Involving an 8π Insertion.
Authors of publication	Kumar, Puneet; Thakur, Ashish; Hong, Xin; Houk, K. N.; Louie, Janis
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141205115205004
a	8.1664 ± 0.0001 Å
b	26.8552 ± 0.0004 Å
c	8.7672 ± 0.0001 Å
α	90°
β	105.364 ± 0.0009°
γ	90°
Cell volume	1854.02 ± 0.04 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.063
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123029.cif
179032	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123029.cif
128278	2014-12-06	cif/ Adding structures of 4123029 via cif-deposit CGI script.	4123029.cif