Crystallography Open Database

Information card for entry 4026594

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Structure parameters

Formula	C15 H12 O5 S
Calculated formula	C15 H12 O5 S
SMILES	s1cc(c(c1C(=O)OC)C(=O)OC)C(=O)c1ccccc1
Title of publication	One-Pot Two-Component [3 + 2] Cycloaddition/Annulation Protocol for the Synthesis of Highly Functionalized Thiophene Derivatives
Authors of publication	Ganesh Chandra Nandi; Subhasis Samai; Maya Shankar Singh
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8009 - 8014
a	14.7109 ± 0.0006 Å
b	7.5521 ± 0.0004 Å
c	12.9338 ± 0.0006 Å
α	90°
β	89.922 ± 0.004°
γ	90°
Cell volume	1436.92 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0799
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
201982 (current)	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.	4026594.cif
178444	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026594.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026594.cif
39709	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026594 via cif-deposit CGI script.	4026594.cif