Crystallography Open Database

Information card for entry 4031728

Preview

Coordinates	4031728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O7
Calculated formula	C17 H21 N O7
SMILES	O1[C@H](COCc2ccccc2)[C@H]2C(=N(O[C@H]2[C@H]1OC)=O)C(=O)OCC
Title of publication	Methyl-α-d-2-selenonyl Pent-2-enofuranoside: A Reactive Selenosugar for the Diversity Oriented Synthesis of Enantiomerically Pure Heterocycles, Carbocycles, and Isonucleosides.
Authors of publication	Bhaumik, Atanu; Pathak, Tanmaya
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	21
Pages of publication	11057 - 11064
a	5.807 ± 0.005 Å
b	14.774 ± 0.005 Å
c	20.829 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1787 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2035
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2628
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
170813 (current)	2015-12-06	cif/ Updating files of 4031726, 4031727, 4031728 Original log message: Adding full bibliography for 4031726--4031728.cif.	4031728.cif
169872	2015-10-30	cif/ Adding structures of 4031728 via cif-deposit CGI script.	4031728.cif