Crystallography Open Database

Information card for entry 7131845

Preview

Coordinates	7131845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 N3 O6 S
Calculated formula	C32 H33 N3 O6 S
SMILES	S(=O)(=O)(N1C(/C(=N/CCc2[nH]c3ccccc3c2)OC(=C1C(=O)OCC)OCC)c1ccccc1)c1ccc(cc1)C
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	9.8721 ± 0.0006 Å
b	10.9778 ± 0.0007 Å
c	15.0003 ± 0.001 Å
α	111.083 ± 0.006°
β	96.959 ± 0.005°
γ	94.009 ± 0.005°
Cell volume	1494.3 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0697
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
285065 (current)	2023-07-07	cif/ Adding structures of 7131845, 7131846 via cif-deposit CGI script.	7131845.cif