Crystallography Open Database

Information card for entry 4514343

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Structure parameters

Formula	C18 H18 F2 O4 Se
Calculated formula	C18 H18 F2 O4 Se
SMILES	[Se]1[C@H]([C@@H](O)[C@H](O)[C@@H]1COc1ccc(F)cc1)COc1ccc(F)cc1
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	6.7417 ± 0.0005 Å
b	22.7327 ± 0.0016 Å
c	16.9277 ± 0.0011 Å
α	90°
β	101.477 ± 0.002°
γ	90°
Cell volume	2542.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.026
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514343.cif
206127	2018-02-04	cif/ Updating files of 4514341, 4514342, 4514343 Original log message: Adding full bibliography for 4514341--4514343.cif.	4514343.cif
204697	2018-01-04	cif/ Adding structures of 4514343 via cif-deposit CGI script.	4514343.cif