Crystallography Open Database

Information card for entry 1515607

Preview

Coordinates	1515607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 O4 Si
Calculated formula	C30 H38 O4 Si
SMILES	[Si](O[C@H]1CCC(=O)C=CCCC[C@@H](OC(=O)C=C1)C)(C(C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.
Authors of publication	Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1568
a	9.7467 ± 0.0002 Å
b	14.1261 ± 0.0003 Å
c	20.0486 ± 0.0004 Å
α	90°
β	95.845 ± 0.001°
γ	90°
Cell volume	2746 ± 0.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2133
Weighted residual factors for all reflections included in the refinement	0.2246
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1515607.cif
111881	2014-04-28	cif/ Adding structures of 1515607, 1515608, 1515609, 1515610, 1515611 via cif-deposit CGI script.	1515607.cif