Crystallography Open Database

Information card for entry 4038488

Preview

Coordinates	4038488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N O4 S
Calculated formula	C24 H26 N O4 S
SMILES	S(=O)(=O)(N1C[C@@H]2C(=C[C@](c3ccccc3)(CC=C2)C(=O)OC)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C(=C[C@@](c3ccccc3)(CC=C2)C(=O)OC)C1)c1ccc(cc1)C
Title of publication	Gold-Catalyzed Diastereoselective Formal Intermolecular [4 + 2 + 1] Cycloaddition of 1,3-Dien-8-yne with Diazo Ester.
Authors of publication	Wang, Yu-Jiang; Li, Xiao-Xiao; Chen, Zili
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	12.6268 ± 0.0011 Å
b	13.5454 ± 0.0014 Å
c	12.6269 ± 0.0011 Å
α	90°
β	99.11°
γ	90°
Cell volume	2132.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	199.98 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
253109 (current)	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038488.cif