Crystallography Open Database

Information card for entry 1554889

Preview

Coordinates	1554889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H33 N O3 Se
Calculated formula	C24 H33 N O3 Se
SMILES	[Se](CC(=O)[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@]4(C)C(=CC3)C[C@@H](OC(=O)C)CC4)CC2)CC1)C)C#N
Title of publication	Selenocyanobenziodoxolone: a practical electrophilic selenocyanation reagent and its application for solid-state synthesis of α-carbonyl selenocyanates
Authors of publication	Xiao, Jun-An; Li, Yu-Chun; Cheng, Xiu-Liang; Chen, Wen-Qiang; Cui, Jian-Guo; Huang, Yan-Min; Huang, Jun; Xiao, Qi; Su, Wei; Yang, Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	12
Pages of publication	1967
a	10.1323 ± 0.0006 Å
b	7.4394 ± 0.0005 Å
c	15.4852 ± 0.001 Å
α	90°
β	100.787 ± 0.002°
γ	90°
Cell volume	1146.62 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1554889.cif
238181	2019-11-24	cif/ Adding structures of 1554888, 1554889 via cif-deposit CGI script.	1554889.cif