Crystallography Open Database

Information card for entry 7159588

Preview

Coordinates	7159588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 Cl N2 O4 S
Calculated formula	C27 H25 Cl N2 O4 S
SMILES	Clc1ccc(C(=O)NC2(CC(=C)CN(S(=O)(=O)c3ccc(cc3)C)C2=O)Cc2ccccc2)cc1
Title of publication	Palladium-catalyzed decarboxylative α-allylation of thiazolidinones and azlactones with sulfonamido-substituted acyclic allylic carbonates.
Authors of publication	Rao, Han-Wen; Zhao, Tian-Lan; Wang, Long; Deng, Hong-Dan; Zhang, Yan-Ping; You, Yong; Wang, Zhen-Hua; Zhao, Jian-Qiang; Yuan, Wei-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	42
Pages of publication	8593 - 8602
a	10.1642 ± 0.0002 Å
b	11.1077 ± 0.0002 Å
c	12.6071 ± 0.0002 Å
α	67.633 ± 0.002°
β	85.524 ± 0.001°
γ	70.287 ± 0.002°
Cell volume	1237.05 ± 0.05 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287412 (current)	2023-11-06	cif/ Updating files of 7159588 Original log message: Adding full bibliography for 7159588.cif.	7159588.cif
286972	2023-10-14	cif/ Adding structures of 7159588 via cif-deposit CGI script.	7159588.cif