Crystallography Open Database

Information card for entry 4117350

Preview

Structure parameters

Formula	C21 H24 O3 S
Calculated formula	C21 H24 O3 S
SMILES	S([C@@H]1[C@H](C(=O)C=CC([C@H]2OC(=O)C(=C2)CC1)(C)C)C)c1ccccc1
Title of publication	Thionium Ion Initiated Medium-Sized Ring Formation: The Total Synthesis of Asteriscunolide D
Authors of publication	Barry M. Trost; Aaron C. Burns; Mark J. Bartlett; Thomas Tautz; Andrew H. Weiss
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1474 - 1477
a	5.8691 ± 0.0002 Å
b	11.2351 ± 0.0004 Å
c	14.3074 ± 0.0005 Å
α	90°
β	97.202 ± 0.002°
γ	90°
Cell volume	935.99 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0364
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117350.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117350.cif
178944	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117350.cif
74426	2013-02-27	cif/ Adding structures of 4117350 via cif-deposit CGI script.	4117350.cif