Crystallography Open Database

Information card for entry 4507774

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Structure parameters

Formula	C16 H22 Cl N O2 S
Calculated formula	C16 H22 Cl N O2 S
SMILES	N1(S(=O)(=O)c2ccc(C)cc2)C(C(=CCC1)CCl)C(C)C
Title of publication	Highly Selective FeCl3-Catalyzed Cyclization of β-Sulfonamidoallenes or β-Allenols and Aldehydes
Authors of publication	Cheng, Jiajia; Tang, Xinjun; Ma, Shengming
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	4
Pages of publication	663
a	14.8823 ± 0.0006 Å
b	15.0709 ± 0.0006 Å
c	15.0819 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3382.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507774.cif
179613	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/77.	4507774.cif
85695	2013-05-07	cif/ Adding structures of 4507774 via cif-deposit CGI script.	4507774.cif