Crystallography Open Database

Information card for entry 4027116

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Structure parameters

Formula	C20 H28 O3 Se
Calculated formula	C20 H28 O3 Se
SMILES	[Se]([C@H]1C(=O)O[C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)C1)c1ccccc1
Title of publication	Formation of Optically Pure Cyclic Amines by Intramolecular Conjugate Displacement
Authors of publication	Ping Cheng; Derrick L. J. Clive
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3348 - 3364
a	10.8582 ± 0.0014 Å
b	9.0165 ± 0.0012 Å
c	19.867 ± 0.003 Å
α	90°
β	99.776 ± 0.0015°
γ	90°
Cell volume	1916.8 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027116.cif
178450	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027116.cif
81184	2013-04-14	cif/ Adding structures of 4027116 via cif-deposit CGI script.	4027116.cif