Crystallography Open Database

Information card for entry 1508925

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Structure parameters

Formula	C22 H30 O6 S
Calculated formula	C22 H30 O6 S
SMILES	S(=O)(=O)([C@@]1(C(=O)C[C@@H](C[C@H]1CC(=O)C)C)C[C@H]1OC(OC1)(C)C)c1ccccc1
Title of publication	Toward a unified approach for the lycopodines: synthesis of 10-hydroxylycopodine, deacetylpaniculine, and paniculine.
Authors of publication	Saha, Mrinmoy; Carter, Rich G.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	736 - 739
a	8.4382 ± 0.0013 Å
b	10.6416 ± 0.0017 Å
c	23.583 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2117.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0303
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 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.	1508925.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.	1508925.cif
75483	2013-03-10	cif/ Adding structures of 1508925 via cif-deposit CGI script.	1508925.cif