Crystallography Open Database

Information card for entry 7128484

Preview

Coordinates	7128484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H34 F12 N3 O6 P
Calculated formula	C49 H34 F12 N3 O6 P
SMILES	P1(Oc2c(cc3CCCCc3c2c2c3CCCCc3cc(c2O1)c1ccccc1N(=O)=O)c1ccccc1N(=O)=O)N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Access to chiral γ-butenolides via palladium-catalyzed asymmetric allylic C-H alkylation of 1,4-dienes.
Authors of publication	Dai, Zhen-Yao; Wang, Pu-Sheng; Gong, Liu-Zhu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6748 - 6751
a	13.518 ± 0.0007 Å
b	8.3701 ± 0.0004 Å
c	19.8041 ± 0.0011 Å
α	90°
β	101.284 ± 0.003°
γ	90°
Cell volume	2197.5 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.98 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	0.0905
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268507 (current)	2021-09-06	cif/ Updating files of 7128483, 7128484 Original log message: Adding full bibliography for 7128483--7128484.cif.	7128484.cif
266404	2021-06-12	cif/ Adding structures of 7128483, 7128484 via cif-deposit CGI script.	7128484.cif