Crystallography Open Database

Information card for entry 4031727

Preview

Coordinates	4031727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N2 O5
Calculated formula	C18 H20 N2 O5
SMILES	O=c1nc2O[C@H]3[C@@H](n2cc1C)[C@H](O[C@@H]3OC)COCc1ccccc1
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	6.0713 ± 0.0016 Å
b	12.715 ± 0.003 Å
c	22.502 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1737.1 ± 0.8 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	0.2574
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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.	4031727.cif
170813	2015-12-06	cif/ Updating files of 4031726, 4031727, 4031728 Original log message: Adding full bibliography for 4031726--4031728.cif.	4031727.cif
169871	2015-10-30	cif/ Adding structures of 4031727 via cif-deposit CGI script.	4031727.cif