Crystallography Open Database

Information card for entry 1573780

Preview

Coordinates	1573780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O2 S
Calculated formula	C17 H18 N2 O2 S
SMILES	S([C@]1(C[C@](C1)(c1nccnc1)c1ccccc1)C(=O)OC)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	6.0084 ± 0.0001 Å
b	9.2515 ± 0.0002 Å
c	15.0308 ± 0.0003 Å
α	102.542 ± 0.001°
β	99.903 ± 0.001°
γ	102.191 ± 0.001°
Cell volume	776.13 ± 0.03 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1573780.cif
297479	2025-01-28	cif/ Adding structures of 1573780, 1573781, 1573782 via cif-deposit CGI script.	1573780.cif