Crystallography Open Database

Information card for entry 7246541

Preview

Coordinates	7246541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O3
Calculated formula	C16 H23 N O3
SMILES	N1(C(C)(C)C)C(=O)[C@@]2([C@]3(C1)[C@@H](OC)[C@H](C2)C(=O)C=C3)C.N1(C(C)(C)C)C(=O)[C@]2([C@@]3(C1)[C@H](OC)[C@@H](C2)C(=O)C=C3)C
Title of publication	Electrochemical electrophilic bromination/spirocyclization of N-benzyl-acrylamides to brominated 2-azaspiro[4.5]decanes
Authors of publication	Zhang, Zhongyi; Hou, Zhong-Wei; Chen, Hao; Li, Pinhua; Wang, Lei
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	9
Pages of publication	3543 - 3548
a	6.676 ± 0.0017 Å
b	23.1 ± 0.006 Å
c	9.948 ± 0.003 Å
α	90°
β	94.562 ± 0.004°
γ	90°
Cell volume	1529.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0492
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
284281 (current)	2023-06-05	cif/ Updating files of 7246540, 7246541 Original log message: Adding full bibliography for 7246540--7246541.cif.	7246541.cif
282141	2023-03-31	cif/ Adding structures of 7246540, 7246541 via cif-deposit CGI script.	7246541.cif