Crystallography Open Database

Information card for entry 7244983

Preview

Coordinates	7244983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O6
Calculated formula	C20 H26 N2 O6
SMILES	O(C(C)(C)C)C(=O)[C@@H]1NOC[C@@H]([C@]21C(=O)Nc1ccccc21)CC(=O)OCC
Title of publication	Asymmetric synthesis of chiral 1,2-oxazinane and hexahydropyridazin spirocyclic scaffolds by organocatalytic [4 + 2] cycloaddition
Authors of publication	Tian, Heng-Zhi; Tang, Qing-Gang; Lin, Guo-Qiang; Sun, Xing-Wen
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	25
Pages of publication	15713 - 15717
a	11.2293 ± 0.0006 Å
b	8.1032 ± 0.0005 Å
c	11.2293 ± 0.0006 Å
α	90°
β	100.54°
γ	90°
Cell volume	1004.55 ± 0.1 Å³
Cell temperature	274 ± 2 K
Ambient diffraction temperature	274 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275635 (current)	2022-05-25	cif/ Adding structures of 7244982, 7244983 via cif-deposit CGI script.	7244983.cif