Crystallography Open Database

Information card for entry 1519269

1519268 << 1519269 >> 1519270

Preview

Coordinates	1519269.cif
External links	PubChem

Structure parameters

Formula	C12 H16 O6 S
Calculated formula	C12 H16 O6 S
SMILES	S1(=O)(=O)[C@@H]2[C@@]3([C@H](C1)CC[C@@]3(OC2=O)C)C(=O)OCC.S1(=O)(=O)[C@H]2[C@]3([C@@H](C1)CC[C@]3(OC2=O)C)C(=O)OCC
Title of publication	6a-Methyl-2,3,3-trioxo-octahydro-1-oxa-3lamda6-thia-cyclopenta[cd]pentalene- 6b-carboxylic acid ethyl ester
Authors of publication	Gelbrich, Thomas; Lucas, Matthew; Hursthouse, Michael B.; Harrowven, David C.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	533
a	10.9623 ± 0.0004 Å
b	10.1397 ± 0.0004 Å
c	11.9175 ± 0.0005 Å
α	90°
β	92.078 ± 0.002°
γ	90°
Cell volume	1323.81 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0522
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519269.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.	1519269.cif
135611	2015-05-06	cif/ Adding structures of 1519269 via cif-deposit CGI script.	1519269.cif