Crystallography Open Database

Information card for entry 4134535

Preview

Coordinates	4134535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.5 H61 Cl3 O2
Calculated formula	C65.5 H61 Cl3 O2
Title of publication	Enantioselective Allenoate-Claisen Rearrangement Using Chiral Phosphate Catalysts.
Authors of publication	Miró, Javier; Gensch, Tobias; Ellwart, Mario; Han, Seo-Jung; Lin, Hsin-Hui; Sigman, Matthew S.; Toste, F. Dean
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	13
Pages of publication	6390 - 6399
a	11.6067 ± 0.0001 Å
b	26.8486 ± 0.0003 Å
c	8.9726 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2796.07 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
250061 (current)	2020-04-04	cif/ Updating files of 4134535, 4134536 Original log message: Adding full bibliography for 4134535--4134536.cif.	4134535.cif
249669	2020-03-25	cif/ Adding structures of 4134535 via cif-deposit CGI script.	4134535.cif