Crystallography Open Database

Information card for entry 4028771

Preview

Structure parameters

Formula	C15 H20 N2 O
Calculated formula	C15 H20 N2 O
SMILES	O1CCN([C@H]([C@H]2NC2)/C=C/c2ccccc2)CC1
Title of publication	Stereocontrolled Synthesis of 1,2- and 1,3-Diamine Building Blocks from Aziridine Aldehyde Dimers
Authors of publication	Sean K. Liew; Zhi He; Jeffrey D. St. Denis; Andrei K. Yudin
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11637 - 11645
a	8.6341 ± 0.0003 Å
b	5.2309 ± 0.0002 Å
c	15.231 ± 0.0006 Å
α	90°
β	95.623 ± 0.002°
γ	90°
Cell volume	684.58 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0276
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4028771.cif
178466	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 4/02/87.	4028771.cif
95543	2014-01-28	cif/ Adding structures of 4028771 via cif-deposit CGI script.	4028771.cif