Crystallography Open Database

Information card for entry 4027261

Preview

Coordinates	4027261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O5 S
Calculated formula	C21 H23 N O5 S
SMILES	S(=O)(=O)(OC[C@]12O[C@@H]2CCN(C1=O)[C@@H](C)c1ccccc1)c1ccc(cc1)C
Title of publication	Direct Chemical Method for Preparing 2,3-Epoxyamides Using Sodium Chlorite
Authors of publication	Lilia Fuentes; Urbano Osorio; Leticia Quintero; Herbert Höpfl; Nixache Vázquez-Cabrera; Fernando Sartillo-Piscil
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5515 - 5524
a	8.521 ± 0.003 Å
b	8.286 ± 0.002 Å
c	14.091 ± 0.004 Å
α	90°
β	102.858 ± 0.005°
γ	90°
Cell volume	969.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0699
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178451 (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 4/02/72.	4027261.cif
81333	2013-04-15	cif/ Adding structures of 4027261 via cif-deposit CGI script.	4027261.cif