Crystallography Open Database

Information card for entry 4026758

Preview

Coordinates	4026758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N3 O2
Calculated formula	C13 H15 N3 O2
SMILES	N12N([C@H](C=CC1)COC2)C(=O)Nc1ccccc1
Title of publication	Advances in the Synthesis of Homochiral (-)-1-Azafagomine and (+)-5-epi-1-Azafagomine. 1-N-Phenyl Carboxamide Derivatives of both Enantiomers of 1-Azafagomine: Leads for the Synthesis of Active α-Glycosidase Inhibitors.
Authors of publication	M. José Alves; Flora T. Costa; Vera C. M. Duarte; Antonio Gil Fortes; José A. Martins; Nuno M. Micaelo
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9584 - 9592
a	9.4472 ± 0.0012 Å
b	10.9829 ± 0.0014 Å
c	11.0176 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1143.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0348
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178446 (current)	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 4/02/67.	4026758.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026758.cif
40833	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026758 via cif-deposit CGI script.	4026758.cif