Crystallography Open Database

Information card for entry 4028770

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Structure parameters

Formula	C26 H33 N3 O4
Calculated formula	C26 H33 N3 O4
SMILES	O[C@H]([C@@H](N1CCCC1)[C@@H](NC(=O)c1ccc(N(=O)=O)cc1)CC(C)C)/C=C/c1ccccc1
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	10.102 ± 0.0006 Å
b	10.1363 ± 0.0006 Å
c	46.985 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4811.1 ± 0.5 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 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	0.0313
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	4028770.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.	4028770.cif
95541	2014-01-28	cif/ Adding structures of 4028770 via cif-deposit CGI script.	4028770.cif