Crystallography Open Database

Information card for entry 1504570

Preview

Coordinates	1504570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N2 O4 S2
Calculated formula	C24 H30 N2 O4 S2
SMILES	S(=O)(=O)(N1[C@H](CC=C2N(S(=O)(=O)c3ccc(cc3)C)CC[C@@H]12)C(C)C)c1ccc(cc1)C
Title of publication	Direct construction of bicyclic heterocycles by palladium-catalyzed domino cyclization of propargyl bromides.
Authors of publication	Ohno, Hiroaki; Okano, Akinori; Kosaka, Shohei; Tsukamoto, Koji; Ohata, Miyo; Ishihara, Kotaro; Maeda, Hatsuo; Tanaka, Tetsuaki; Fujii, Nobutaka
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1171 - 1174
a	10.7896 ± 0.0002 Å
b	11.2493 ± 0.0002 Å
c	41.8746 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5082.55 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504570.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504570.cif
42183	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504570 via cif-deposit CGI script.	1504570.cif