Crystallography Open Database

Information card for entry 1568081

Preview

Coordinates	1568081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H78 Na2 O6
Calculated formula	C47 H78 Na2 O6
SMILES	c1(c(C(C)(c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O[Na]([O]2CCCC2)[O]2CCCC2)C)cc(cc1C(C)(C)C)C(C)(C)C)O[Na]([O]1CCCC1)[O]1CCCC1
Title of publication	Bulky magnesium(ii) and sodium(i) bisphenoxide catalysts for chemoselective transesterification of methyl (meth)acrylates.
Authors of publication	Zhao, Xue; Ratanasak, Manussada; Kon, Kazumasa; Hasegawa, Jun-Ya; Ishihara, Kazuaki
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	566 - 572
a	13.2993 ± 0.0004 Å
b	14.9598 ± 0.0004 Å
c	23.1561 ± 0.0007 Å
α	90°
β	92.864 ± 0.003°
γ	90°
Cell volume	4601.3 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
281397 (current)	2023-03-04	cif/ Updating files of 1568080, 1568081 Original log message: Adding full bibliography for 1568080--1568081.cif.	1568081.cif
279808	2022-12-09	cif/ Adding structures of 1568080, 1568081 via cif-deposit CGI script.	1568081.cif