Crystallography Open Database

Information card for entry 7103839

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Structure parameters

Formula	C15 H18 O3 S
Calculated formula	C15 H18 O3 S
SMILES	S(C(=O)[C@@H]1[C@@H](CC(=O)O[C@@H]1c1ccccc1)C)CC.S(C(=O)[C@H]1[C@H](CC(=O)O[C@H]1c1ccccc1)C)CC
Authors of publication	C.-M.Yu; K.Ji-Min; L.Junhee; L.Su-Kyung
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	10.2348 ± 0.0018 Å
b	23.217 ± 0.003 Å
c	6.268 ± 0.002 Å
α	90°
β	99.96 ± 0.02°
γ	90°
Cell volume	1466.9 ± 0.7 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1851
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7103839.cif
180141	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/38.	7103839.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103839.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103839.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7103839.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103839.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103839.cif