Crystallography Open Database

Information card for entry 1542306

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Structure parameters

Formula	C31 H30 O9 Se
Calculated formula	C31 H30 O9 Se
SMILES	[Se]([C@H]1O[C@@H]([C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(=O)OC)CCC
Title of publication	Lewis Acid Induced Anomerization of Se-Glycosides. Application to Synthesis of α-Se-GalCer.
Authors of publication	McDonagh, Anthony W.; Mahon, Mary F.; Murphy, Paul V.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	3
Pages of publication	552 - 555
a	6.22509 ± 0.00005 Å
b	17.41592 ± 0.00017 Å
c	26.9154 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2918.05 ± 0.04 Å³
Cell temperature	277.74 ± 0.1 K
Ambient diffraction temperature	277.74 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542306.cif
177445	2016-03-04	cif/ Updating files of 1542306 Original log message: Adding full bibliography for 1542306.cif.	1542306.cif
174794	2016-01-23	cif/ Adding structures of 1542306 via cif-deposit CGI script.	1542306.cif