Crystallography Open Database

Information card for entry 1506073

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Structure parameters

Formula	C32 H42 O6 S
Calculated formula	C32 H42 O6 S
SMILES	S(=O)(=O)(c1ccccc1)[C@H]([C@@H]1O[C@@H]([C@@H]2[C@H]1[C@H](CC=C2C)C(C)C)C[C@@](OCc1ccccc1)(C)C(=O)OC)C
Title of publication	Approach to the synthesis of cladiell-11-ene-3,6,7-triol.
Authors of publication	Hutchison, John M.; Lindsay, Harriet A.; Dormi, Silvana S.; Jones, Gavin D.; Vicic, David A.; McIntosh, Matthias C.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3663 - 3665
a	10.921 ± 0.007 Å
b	11.884 ± 0.006 Å
c	23.835 ± 0.015 Å
α	90°
β	102.14 ± 0.02°
γ	90°
Cell volume	3024 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1651
Residual factor for significantly intense reflections	0.1436
Weighted residual factors for significantly intense reflections	0.3995
Weighted residual factors for all reflections included in the refinement	0.4212
Goodness-of-fit parameter for all reflections included in the refinement	1.408
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506073.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.	1506073.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506073.cif
47976	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506073 via cif-deposit CGI script.	1506073.cif