Crystallography Open Database

Information card for entry 1507741

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Structure parameters

Common name	11-Gorgiacerol
Formula	C21 H24 O6
Calculated formula	C21 H24 O6
SMILES	o1c2C[C@@H](C[C@@H](O)C3=C[C@@H](OC3=O)[C@H](c1cc2C(=O)OC)C(=C)C)C(=C)C
Title of publication	Application of the rodriguez-pattenden photo-ring contraction: total synthesis and configurational reassignment of 11-gorgiacerol and 11-epigorgiacerol.
Authors of publication	Weinstabl, Harald; Gaich, Tanja; Mulzer, Johann
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2834 - 2837
a	5.7593 ± 0.0002 Å
b	8.8488 ± 0.0003 Å
c	36.9618 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1883.68 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0963
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507741.cif
176729	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.	1507741.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507741.cif
59830	2012-06-13	cif/ Adding structures of 1507741 via cif-deposit CGI script.	1507741.cif