Crystallography Open Database

Information card for entry 1575134

Preview

Coordinates	1575134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 N2 S
Calculated formula	C19 H12 N2 S
Title of publication	Intramolecular nitrogen insertion of oxime ester to access aminated N-heterocycles
Authors of publication	Wang, Han; Feng, Jing; Liu, Dan-Ni; Yu, Mingming; Xu, Ze-Feng; Li, Chuan-Ying
Journal of publication	Green Chemistry
Year of publication	2025
Journal volume	27
Journal issue	31
Pages of publication	9445 - 9451
a	12.5897 ± 0.0006 Å
b	7.6742 ± 0.0003 Å
c	15.4587 ± 0.0006 Å
α	90°
β	103.245 ± 0.004°
γ	90°
Cell volume	1453.83 ± 0.11 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301610 (current)	2025-08-06	cif/ Updating files of 1575133, 1575134, 1575135 Original log message: Adding full bibliography for 1575133--1575135.cif.	1575134.cif
301295	2025-07-19	cif/ Adding structures of 1575133, 1575134, 1575135 via cif-deposit CGI script.	1575134.cif