Crystallography Open Database

Information card for entry 1555475

Preview

Coordinates	1555475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N3 O4
Calculated formula	C13 H18 N3 O4
SMILES	O1[C@@H]2c3n(nnc3)[C@H]([C@H](OCOC)[C@H]2OC1(C)C)C=C
Title of publication	Allylic Azide Rearrangement in Tandem with Huisgen Cycloaddition for Stereoselective Annulation: Synthesis of C-Glycosyl Iminosugars.
Authors of publication	Moynihan, Lorna; Chadda, Rekha; McArdle, Patrick; Murphy, Paul V.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6226 - 6229
a	6.1187 ± 0.0002 Å
b	15.5628 ± 0.0007 Å
c	7.4298 ± 0.0003 Å
α	90°
β	90.617 ± 0.004°
γ	90°
Cell volume	707.46 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0365
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
238751 (current)	2019-11-24	cif/ Adding structures of 1555475 via cif-deposit CGI script.	1555475.cif