Crystallography Open Database

Information card for entry 1519866

1519865 << 1519866 >> 1519867

Preview

Coordinates	1519866.cif
External links	PubChem

Structure parameters

Formula	C14 H25 N3 O5
Calculated formula	C14 H25 N3 O5
SMILES	C(C)(C)(C)OC(=O)/N=C1\NCC(COC(=O)OC(C)(C)C)N1
Title of publication	{(2E,4R)-2-[(tert-butoxycarbonyl)imino]imidazolidin-4-yl}methyl tert-butyl carbonate
Authors of publication	Murphy, P J.; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	259
a	9.0231 ± 0.0006 Å
b	9.1863 ± 0.0006 Å
c	12.5757 ± 0.0009 Å
α	106.174 ± 0.004°
β	97.221 ± 0.004°
γ	110.245 ± 0.004°
Cell volume	910.31 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1405
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519866.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519866.cif
137199	2015-05-22	cif/ Adding structures of 1519866 via cif-deposit CGI script.	1519866.cif