Crystallography Open Database

Information card for entry 1503742

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Structure parameters

Formula	C17 H22 O3 S
Calculated formula	C17 H22 O3 S
SMILES	S(=O)(=O)(C1[C@H]([C@@H](O)[C@@H](C=CC=1)C)C(C)C)c1ccccc1
Title of publication	Designer discodermolide segments via ozonolysis of vinyl phosphonates.
Authors of publication	Mollat du Jourdin, Xavier; Noshi, Mohammad; Fuchs, P. L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	3
Pages of publication	543 - 546
a	8.5959 ± 0.0005 Å
b	11.3682 ± 0.0004 Å
c	8.9482 ± 0.0005 Å
α	90°
β	117.021 ± 0.003°
γ	90°
Cell volume	778.97 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.035
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
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.	1503742.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503742.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503742.cif
39038	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503742 via cif-deposit CGI script.	1503742.cif