Crystallography Open Database

Information card for entry 1563355

Preview

Coordinates	1563355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N2 O2 S
Calculated formula	C25 H32 N2 O2 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H]1CCC[C@@H]1[C@@H]2c1ccc(N(C)C)cc1)c1ccc(C)cc1
Title of publication	Copper-catalyzed asymmetric cyclization of alkenyl diynes: method development and new mechanistic insights
Authors of publication	Zhu, Xin-Qi; Hong, Pan; Zheng, Yan-Xin; Zhen, Ying-Ying; Hong, Feng-Lin; Lu, Xin; Ye, Long-Wu
Journal of publication	Chemical Science
Year of publication	2021
a	24.65475 ± 0.00012 Å
b	20.81653 ± 0.00009 Å
c	8.55464 ± 0.00004 Å
α	90°
β	90°
γ	90°
Cell volume	4390.47 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1563355.cif
266405	2021-06-12	cif/ Adding structures of 1563354, 1563355 via cif-deposit CGI script.	1563355.cif