Crystallography Open Database

Information card for entry 1518457

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Structure parameters

Formula	C21 H28 O4
Calculated formula	C21 H28 O4
SMILES	[C@]12([C@H]([C@@H]3[C@H](C[C@@]3(C[C@H]1CC(C2)(C)C)C)OC(=O)c1ccccc1)O)O
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	6.2688 ± 0.0001 Å
b	16.308 ± 0.0001 Å
c	18.2849 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1869.29 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 all reflections	0.0257
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for all reflections	0.0656
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518457.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518457.cif
130829	2015-02-04	cif/ Updating files of 1518456, 1518457 Original log message: Adding full bibliography for 1518456--1518457.cif.	1518457.cif
128983	2014-12-21	cif/ Adding structures of 1518457 via cif-deposit CGI script.	1518457.cif