Crystallography Open Database

Information card for entry 4028765

Preview

Coordinates	4028765.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4'R,5'R,3E)-4-[4',5'-bis(methoxydiphenylmethyl)- 1',3',2'-dioxaborolan-2'-yl]-2-methyl-but-3-en-2-ol
Formula	C36 H38.5 B N0.5 O5
Calculated formula	C36 H38.5 B N0.5 O5
Title of publication	Synthesis of Highly-Substituted Enantiomerically Pure Allylboronic Esters and Investigation of Their Stereoselective Addition to Aldehydes
Authors of publication	Roza Vahabi; Wolfgang Frey; Jörg Pietruszka
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11549 - 11559
a	15.326 ± 0.003 Å
b	18.541 ± 0.004 Å
c	11.368 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3230.3 ± 1.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028765.cif
171491	2015-12-13	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4.	4028765.cif
95101	2014-01-28	cif/ Adding structures of 4028765 via cif-deposit CGI script.	4028765.cif