Crystallography Open Database

Information card for entry 1518456

Preview

Coordinates	1518456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O4 S
Calculated formula	C21 H28 O4 S
SMILES	C1=C[C@@]23[C@@H](OS(=O)(=O)c4ccc(cc4)C)[C@@H](O)[C@]1(C)C[C@H]2CC(C)(C)C3
Title of publication	Chemoenzymatic Synthesis of the Enantiomer of 4,12-Dihydroxysterpurene, the Structure Assigned to a Metabolite Isolated from the Culture Broth of Stereum purpureum.
Authors of publication	Lan, Ping; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	166 - 169
a	19.3925 ± 0.0007 Å
b	6.0017 ± 0.0001 Å
c	17.9993 ± 0.0006 Å
α	90°
β	107.635 ± 0.004°
γ	90°
Cell volume	1996.45 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections	0.1216
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.0367
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518456.cif
130829	2015-02-04	cif/ Updating files of 1518456, 1518457 Original log message: Adding full bibliography for 1518456--1518457.cif.	1518456.cif
128982	2014-12-21	cif/ Adding structures of 1518456 via cif-deposit CGI script.	1518456.cif