Crystallography Open Database

Information card for entry 4514342

Preview

Coordinates	4514342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 O4.5 S0.5 Se
Calculated formula	C27 H39 O4.5 S0.5 Se
SMILES	[Se]1[C@H]([C@@H](O)[C@H](O)[C@@H]1COc1ccc(cc1)C(C)(C)C)COc1ccc(cc1)C(C)(C)C.S(=O)(C)C
Title of publication	Desymmetrizing Enantio- and Diastereoselective Selenoetherification through Supramolecular Catalysis
Authors of publication	See, Jie Yang; Yang, Hui; Zhao, Yu; Wong, Ming Wah; Ke, Zhihai; Yeung, Ying-Yeung
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	850
a	12.1582 ± 0.0004 Å
b	19.1469 ± 0.0006 Å
c	23.6521 ± 0.0008 Å
α	80.268 ± 0.001°
β	80.837 ± 0.002°
γ	84.148 ± 0.002°
Cell volume	5341.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206127 (current)	2018-02-04	cif/ Updating files of 4514341, 4514342, 4514343 Original log message: Adding full bibliography for 4514341--4514343.cif.	4514342.cif
204696	2018-01-04	cif/ Adding structures of 4514342 via cif-deposit CGI script.	4514342.cif