Crystallography Open Database

Information card for entry 1515611

Preview

Coordinates	1515611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 O4
Calculated formula	C14 H20 O4
SMILES	O[C@H]1C=CC(=O)[C@@H]2CCCC[C@@H](OC(=O)C[C@@H]12)C
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	6.14187 ± 0.00012 Å
b	11.3932 ± 0.0002 Å
c	18.2633 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1277.98 ± 0.04 Å³
Cell temperature	93.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515611.cif
111881	2014-04-28	cif/ Adding structures of 1515607, 1515608, 1515609, 1515610, 1515611 via cif-deposit CGI script.	1515611.cif