Crystallography Open Database

Information card for entry 1517455

Preview

Coordinates	1517455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O5 S
Calculated formula	C21 H23 N O5 S
Title of publication	A Series of Two Oxidation Reactions of ortho-Alkenylbenzamide with Hypervalent Iodine(III): A Concise Entry into (3R,4R)-4-Hydroxymellein and (3R,4R)-4-Hydroxy-6-methoxymellein.
Authors of publication	Takesue, Takuya; Fujita, Morifumi; Sugimura, Takashi; Akutsu, Hiroki
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4634
a	12.135 ± 0.004 Å
b	55.75 ± 0.016 Å
c	11.738 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7941 ± 4 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517455.cif
123148	2014-09-06	cif/ Updating files of 1517449, 1517450, 1517451, 1517452, 1517453, 1517454, 1517455, 1517456, 1517457 Original log message: Adding full bibliography for 1517449--1517457.cif.	1517455.cif
122557	2014-08-27	cif/ Adding structures of 1517455 via cif-deposit CGI script.	1517455.cif