Crystallography Open Database

Information card for entry 7159886

Preview

Coordinates	7159886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N4 O3
Calculated formula	C23 H24 N4 O3
SMILES	o1nc(c(c1NCC)[C@]1(O)C(=O)N(N=C1C(C)C)c1ccccc1)c1ccccc1
Title of publication	A copper-catalyzed asymmetric Friedel-Crafts hydroxyalkylation of pyrazole-4,5-diones with 5-aminoisoxazoles.
Authors of publication	Gao, Siyu; Sun, Xiang; Peng, Sijie; Zha, Zhenggen; Sun, Qi; Wang, Zhiyong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	17
Pages of publication	3391 - 3395
a	8.99824 ± 0.00007 Å
b	13.13119 ± 0.00009 Å
c	17.7977 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	2102.93 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
291684 (current)	2024-05-05	cif/ Updating files of 7159886 Original log message: Adding full bibliography for 7159886.cif.	7159886.cif
291154	2024-04-10	cif/ Adding structures of 7159886 via cif-deposit CGI script.	7159886.cif