Crystallography Open Database

Information card for entry 7112906

Preview

Coordinates	7112906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O2
Calculated formula	C19 H26 O2
SMILES	C1CCC(=O)[C@H]2CCc3c([C@]12C)ccc(c3OC)C(C)C.C1CCC(=O)[C@@H]2CCc3c([C@@]12C)ccc(c3OC)C(C)C
Title of publication	Diastereoselective formal total synthesis of (+/-)-triptolide via a novel cationic cyclization of 2-alkenyl-1,3-dithiolane.
Authors of publication	Goncalves, Sylvie; Hellier, Paul; Nicolas, Marc; Wagner, Alain; Baati, Rachid
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	31
Pages of publication	5778 - 5780
a	19.4535 ± 0.0011 Å
b	7.3089 ± 0.0003 Å
c	22.1934 ± 0.0012 Å
α	90°
β	96.279 ± 0.002°
γ	90°
Cell volume	3136.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112906.cif
112154	2014-04-30	cif/ Adding structures of 7112906 via cif-deposit CGI script.	7112906.cif