Crystallography Open Database

Information card for entry 1519513

1519512 << 1519513 >> 1519514

Preview

Coordinates	1519513.cif

Structure parameters

Formula	C14 H24 N3 O5
Calculated formula	C14 H24 N3 O5
SMILES	N1(C(CO)CN/C1=N\C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Title of publication	t-Butyl-2-(t-butoxycarbonyl)imino-4-hydroxymethyl-4,5-dihydro-3H-imidazole- 3-carboxylate
Authors of publication	Horton, Peter N.; Hursthouse, Michael B.; Winters, A. L.; Nash, R.; Thornhill, A. J.; Hall, L. M.; Dennis, M.; Murphy, P. J.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	36
a	19.38 ± 0.002 Å
b	13.2761 ± 0.0011 Å
c	13.0097 ± 0.0011 Å
α	90°
β	91.6 ± 0.003°
γ	90°
Cell volume	3346 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1774
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2158
Weighted residual factors for all reflections included in the refinement	0.2612
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176428 (current)	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.	1519513.cif
136092	2015-05-12	cif/ Adding structures of 1519513 via cif-deposit CGI script.	1519513.cif