Crystallography Open Database

Information card for entry 1508276

Preview

Coordinates	1508276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H50 O7 Si2
Calculated formula	C27 H47.552 O7 Si1.998
SMILES	[Si](C(C)(C)C)(C)(C)OC[C@H](O[Si](C(C)(C)C)(C)C)[C@@H]1O[C@@H](OCc2ccc(OC)cc2)[C@@H](OC)OC1
Title of publication	Total synthesis of 2‴,5‴-diepisilvestrol and its c1‴ epimer: key structure activity relationships at c1‴ and c2‴.
Authors of publication	Chambers, Jennifer M.; Huang, David C. S.; Lindqvist, Lisa M.; Savage, G. Paul; White, Jonathan M.; Rizzacasa, Mark A.
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	8
Pages of publication	1500 - 1504
a	8.245 ± 0.0002 Å
b	10.6777 ± 0.0003 Å
c	36.1362 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3181.35 ± 0.17 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
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	0.048
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1508276.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508276.cif
66264	2012-09-09	cif/ Adding structures of 1508276 via cif-deposit CGI script.	1508276.cif