Crystallography Open Database

Information card for entry 7127362

Preview

Coordinates	7127362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 Br F3 N O5
Calculated formula	C26 H23 Br F3 N O5
SMILES	Brc1ccc(CC2=C(C(=O)N(C2=O)C(=O)OC(C)(C)C)[C@H](CC(=O)c2ccccc2)C(F)(F)F)cc1
Title of publication	Organocatalytic asymmetric tandem α-functionalization/1,3-proton shift reaction of benzylidene succinimides with β-trifluoromethyl enones.
Authors of publication	Zhang, Xia-Yan; You, Yong; Wang, Zhen-Hua; Zhao, Jian-Qiang; Yuan, Wei-Cheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13449 - 13452
a	8.78349 ± 0.00014 Å
b	25.2447 ± 0.0004 Å
c	11.5445 ± 0.0002 Å
α	90°
β	92.4781 ± 0.0016°
γ	90°
Cell volume	2557.44 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
260710 (current)	2021-01-07	cif/ Updating files of 7127362 Original log message: Adding full bibliography for 7127362.cif.	7127362.cif
256978	2020-10-04	cif/ Adding structures of 7127362 via cif-deposit CGI script.	7127362.cif