Crystallography Open Database

Information card for entry 1555474

Preview

Coordinates	1555474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 N O3 S
Calculated formula	C17 H22 N O3 S
SMILES	S(C[C@H]1N[C@@H]([C@H]2OC(O[C@H]2[C@@H]1O)(C)C)C=C)c1ccccc1
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	8.5345 ± 0.0004 Å
b	8.8037 ± 0.0004 Å
c	11.0062 ± 0.0007 Å
α	90°
β	90.369 ± 0.005°
γ	90°
Cell volume	826.94 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
238749 (current)	2019-11-24	cif/ Adding structures of 1555474 via cif-deposit CGI script.	1555474.cif