Crystallography Open Database

Information card for entry 1573782

Preview

Coordinates	1573782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O S2
Calculated formula	C17 H15 N3 O S2
SMILES	S([C@]1(C[C@H](C1)c1nccnc1)C(=O)c1sc2c(n1)cccc2)C
Title of publication	Mechanistic insights into the regiodivergent insertion of bicyclo[1.1.0]butanes towards carbocycle-tethered N-heteroarenes.
Authors of publication	Erchinger, Johannes E.; Lenz, Madina; Mukherjee, Poulami; Li, Yan-Bo; Suresh, Adhya; Daniliuc, Constantin G.; Gutierrez, Osvaldo; Glorius, Frank
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	9
Pages of publication	4006 - 4013
a	10.758 ± 0.0004 Å
b	7.7718 ± 0.0003 Å
c	38.4713 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3216.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
298155 (current)	2025-03-04	cif/ Updating files of 1573780, 1573781, 1573782 Original log message: Adding full bibliography for 1573780--1573782.cif.	1573782.cif
297479	2025-01-28	cif/ Adding structures of 1573780, 1573781, 1573782 via cif-deposit CGI script.	1573782.cif