Crystallography Open Database

Information card for entry 1567733

Preview

Coordinates	1567733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 N2 O4 S3
Calculated formula	C31 H30 N2 O4 S3
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	29.5374 ± 0.0019 Å
b	9.77 ± 0.0005 Å
c	24.882 ± 0.003 Å
α	90°
β	122.932 ± 0.002°
γ	90°
Cell volume	6026.7 ± 0.9 Å³
Cell temperature	302 K
Ambient diffraction temperature	302 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1567733.cif
278387	2022-10-07	cif/ Adding structures of 1567732, 1567733 via cif-deposit CGI script.	1567733.cif