Crystallography Open Database

Information card for entry 1546832

Preview

Coordinates	1546832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N O4
Calculated formula	C24 H23 N O4
SMILES	O=C1N(c2ccc(cc2)C)C(=O)[C@]2(C1)CC(=C[C@H]2c1ccccc1)C(=O)OCC.O=C1N(c2ccc(cc2)C)C(=O)[C@@]2(C1)CC(=C[C@@H]2c1ccccc1)C(=O)OCC
Title of publication	Phosphine-catalyzed [3 + 2] annulation reaction: highly regio- and diastereoselective synthesis of 2-azaspiro[4.4]nonene-1,3-diones
Authors of publication	Luo, Wenjun; Hu, Haiwen; Nian, Sanfei; Qi, Liang; Ling, Fei; Zhong, Weihui
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
Journal volume	15
Journal issue	36
Pages of publication	7523 - 7526
a	8.6241 ± 0.0004 Å
b	12.8186 ± 0.0006 Å
c	18.8093 ± 0.0011 Å
α	90°
β	94.972 ± 0.005°
γ	90°
Cell volume	2071.52 ± 0.18 Å³
Cell temperature	297.4 K
Ambient diffraction temperature	297.4 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546832.cif
199939	2017-08-25	cif/ Adding structures of 1546832 via cif-deposit CGI script.	1546832.cif