Crystallography Open Database

Information card for entry 7131846

Preview

Coordinates	7131846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 N3 O6 S
Calculated formula	C32 H33 N3 O6 S
Title of publication	Metal-free anomalous [5+1] cycloaddition reactions of donor-acceptor aziridines for the synthesis of 2<i>H</i>-1,4-oxazines.
Authors of publication	Zheng, Jianfeng; Bi, Jingzhi; Ma, Lan; Chen, Lvli; Tang, Luhao; Xiong, Dong; Tian, Yin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	55
Pages of publication	8572 - 8575
a	8.253 ± 0.0007 Å
b	28.894 ± 0.002 Å
c	13.2728 ± 0.0014 Å
α	90°
β	107.124 ± 0.009°
γ	90°
Cell volume	3024.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
285065 (current)	2023-07-07	cif/ Adding structures of 7131845, 7131846 via cif-deposit CGI script.	7131846.cif