Crystallography Open Database

Information card for entry 1503661

Preview

Coordinates	1503661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O5 S
Calculated formula	C23 H20 N2 O5 S
SMILES	S(=O)(C)C.O1C(=C(C(C2=C1C(=O)c1c(C2=O)cccc1)c1ccc(OC)cc1)C#N)N
Title of publication	Novel One-Pot Three- and Pseudo-Five-Component Reactions: Synthesis of Functionalized Benzo[g]- and Dihydropyrano[2,3-g]chromene Derivatives
Authors of publication	Shaabani, Ahmad; Ghadari, Rahim; Ghasemi, Sabrieh; Pedarpour, Milad; Rezayan, Ali Hossein; Sarvary, Afshin; Ng, Seik Weng
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	956
a	10.3181 ± 0.0001 Å
b	18.679 ± 0.0003 Å
c	11.1566 ± 0.0002 Å
α	90°
β	105.516 ± 0.001°
γ	90°
Cell volume	2071.87 ± 0.05 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.0418
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0974
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
176729 (current)	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.	1503661.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503661.cif
38848	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503661 via cif-deposit CGI script.	1503661.cif