Crystallography Open Database

Information card for entry 4035568

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Structure parameters

Formula	C22 H23 Cl F N O2 S
Calculated formula	C22 H23 Cl F N O2 S
SMILES	C1C(=C(\c2ccc(cc2)Cl)F)\C(CN1S(=O)(=O)c1ccc(cc1)C)C=C(C)C
Title of publication	TfOH- and HBF<sub>4</sub>-Mediated Formal Cycloisomerizations and [4+3] Cycloadditions of Allene-alkynylbenzenes.
Authors of publication	Xiang, Yu; Li, Zining; Wang, Lu-Ning; Yu, Zhi-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	7633 - 7647
a	20.142 ± 0.003 Å
b	8.359 ± 0.002 Å
c	12.4889 ± 0.0017 Å
α	90°
β	91.811 ± 0.014°
γ	90°
Cell volume	2101.7 ± 0.7 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	7
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	0.1448
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035568.cif
227016	2019-11-11	cif/ Adding structures of 4035568 via cif-deposit CGI script.	4035568.cif