Crystallography Open Database

Information card for entry 7244982

Preview

Coordinates	7244982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 N3 O8
Calculated formula	C32 H39 N3 O8
SMILES	O(C(=O)N1C(=O)[C@]2([C@@H](N(NC(=O)[C@@H]2CC(=O)OCC)Cc2ccccc2)C(=O)OC(C)(C)C)c2c1cccc2)C(C)(C)C
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	12.891 ± 0.006 Å
b	8.629 ± 0.005 Å
c	15.51 ± 0.007 Å
α	90°
β	111.57 ± 0.02°
γ	90°
Cell volume	1604.5 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0474
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
275635 (current)	2022-05-25	cif/ Adding structures of 7244982, 7244983 via cif-deposit CGI script.	7244982.cif