Crystallography Open Database

Information card for entry 4514341

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Structure parameters

Formula	C25 H21 F N2 O7 Se
Calculated formula	C25 H21 F N2 O7 Se
SMILES	[Se](C[C@@]1(C[C@@H](CO1)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1F)c1ccccc1
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	9.722 ± 0.002 Å
b	6.1683 ± 0.0014 Å
c	19.747 ± 0.004 Å
α	90°
β	102.561 ± 0.004°
γ	90°
Cell volume	1155.8 ± 0.4 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 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	0.0347
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4514341.cif
206127	2018-02-04	cif/ Updating files of 4514341, 4514342, 4514343 Original log message: Adding full bibliography for 4514341--4514343.cif.	4514341.cif
204695	2018-01-04	cif/ Adding structures of 4514341 via cif-deposit CGI script.	4514341.cif