Crystallography Open Database

Information card for entry 1542382

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Structure parameters

Formula	C31 H27 N O3 Se
Calculated formula	C31 H27 N O3 Se
SMILES	N1([C@H](c2ccccc2)[C@@H]([Se]c2ccccc2)COCc2c(cccc2)C)C(=O)c2c(C1=O)cccc2.N1([C@@H](c2ccccc2)[C@H]([Se]c2ccccc2)COCc2c(cccc2)C)C(=O)c2c(C1=O)cccc2
Title of publication	Catalytic and Atom-Economic Intermolecular Amidoselenenylation of Alkenes.
Authors of publication	Tang, E.; Wang, Weilin; Zhao, Yinjiao; Zhang, Meng; Dai, Xin
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	176 - 179
a	6.8204 ± 0.0008 Å
b	13.7059 ± 0.0015 Å
c	14.4554 ± 0.0016 Å
α	72.804 ± 0.001°
β	87.405 ± 0.001°
γ	88.793 ± 0.001°
Cell volume	1289.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
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.	1542382.cif
175742	2016-02-04	cif/ Adding structures of 1542382 via cif-deposit CGI script.	1542382.cif