Crystallography Open Database

Information card for entry 1567732

Preview

Coordinates	1567732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O4 S2
Calculated formula	C27 H28 N2 O4 S2
SMILES	S(=O)(=O)(NC(c1ccccc1)Cc1c(cn(S(=O)(=O)c2ccc(cc2)C)c1)C)c1ccc(cc1)C
Title of publication	Formal nucleophilic pyrrolylmethylation via palladium-based auto-tandem catalysis: switchable regiodivergent synthesis and remote chirality transfer
Authors of publication	Chen, Zhi; Li, Yu-Fan; Tan, Shun-Zhong; Ouyang, Qin; Chen, Zhi-Chao; Du, Wei; Chen, Ying-Chun
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	42
Pages of publication	12433 - 12439
a	9.4288 ± 0.0003 Å
b	10.4362 ± 0.0003 Å
c	26.2815 ± 0.0007 Å
α	90°
β	96.065 ± 0.003°
γ	90°
Cell volume	2571.65 ± 0.13 Å³
Cell temperature	296.87 ± 0.12 K
Ambient diffraction temperature	296.87 ± 0.12 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	0.0749
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
278972 (current)	2022-11-07	cif/ Updating files of 1567732, 1567733 Original log message: Adding full bibliography for 1567732--1567733.cif.	1567732.cif
278387	2022-10-07	cif/ Adding structures of 1567732, 1567733 via cif-deposit CGI script.	1567732.cif