Crystallography Open Database

Information card for entry 1513503

Preview

Coordinates	1513503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N O6 S
Calculated formula	C26 H31 N O6 S
SMILES	N1=C([C@]2([C@@H](/C=C/c3cc(OC)c(OC)cc3)c3ccc(OC)c(OC)c3)[C@](O)(O1)CCSC2)C
Title of publication	An organocatalytic asymmetric allylic alkylation allows enantioselective total synthesis of hydroxymetasequirin-a and metasequirin-B tetramethyl ether diacetates.
Authors of publication	Wang, Pu-Sheng; Zhou, Xiao-Le; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	976 - 979
a	7.8654 ± 0.0006 Å
b	14.273 ± 0.001 Å
c	22.07 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2477.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0468
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
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.	1513503.cif
104655	2014-03-11	cif/ Adding structures of 1513503 via cif-deposit CGI script.	1513503.cif