Crystallography Open Database

Information card for entry 1572747

Preview

Coordinates	1572747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Br F3 N O3 P S
Calculated formula	C30 H26 Br F3 N O3 P S
Title of publication	Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from <i>N</i>-allenamides <i>via</i> [1,3]-sulfonyl shift at room temperature.
Authors of publication	Guo, Jia-Dong; Korsaye, Feven-Alemu; Schutz, Dorian; Ciofini, Ilaria; Miesch, Laurence
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	17962 - 17970
a	10.2345 ± 0.0004 Å
b	12.0047 ± 0.0004 Å
c	13.9944 ± 0.0006 Å
α	112.256 ± 0.001°
β	111.385 ± 0.002°
γ	90.484 ± 0.001°
Cell volume	1460.15 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
296377 (current)	2024-12-06	cif/ Updating files of 1572747, 1572748, 1572749 Original log message: Adding full bibliography for 1572747--1572749.cif.	1572747.cif
295020	2024-10-04	cif/ Adding structures of 1572747, 1572748, 1572749 via cif-deposit CGI script.	1572747.cif