Crystallography Open Database

Information card for entry 1552148

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Structure parameters

Formula	C29 H31 Cl N2 O3 S
Calculated formula	C29 H31 Cl N2 O3 S
SMILES	S(=O)(=O)(N1CCC(/C=C(/N(C(=O)C)Cc2ccccc2)c2ccc(Cl)cc2)CC1)c1ccc(cc1)C
Title of publication	Photoredox-Catalyzed Stereoselective Alkylation of Enamides with N-Hydroxyphthalimide Esters via Decarboxylative Cross-Coupling Reactions
Authors of publication	Guo, Jing-Yu; Zhang, Ze-Yu; Guan, Ting; Mao, Lei-Wen; Ban, Qian; ZHAO, KAI; Loh, Teck-Peng
Journal of publication	Chemical Science
Year of publication	2019
a	10.6862 ± 0.0013 Å
b	27.986 ± 0.003 Å
c	10.6712 ± 0.0013 Å
α	90°
β	118.639 ± 0.004°
γ	90°
Cell volume	2800.9 ± 0.6 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Number of distinct elements	6
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	0.0675
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552148.cif
217406	2019-08-06	cif/ Adding structures of 1552148 via cif-deposit CGI script.	1552148.cif