Crystallography Open Database

Information card for entry 1507579

Preview

Coordinates	1507579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Cl N O2 S
Calculated formula	C23 H24 Cl N O2 S
SMILES	c1(ccc(C)cc1)S(=O)(=O)N1CC2(CCCC=C2)C(=C(c2ccccc2)\Cl)\C1
Title of publication	Facile Synthesis of Azaspirocycles via Iron Trichloride-Promoted Cyclization/Chlorination of Cyclic 8-Aryl-5-aza-5-tosyl-2-en-7-yn-1-ols.
Authors of publication	Yeh, Ming-Chang P; Fang, Cheng-Wei; Lin, Hsin-Hui
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1830 - 1833
a	6.5931 ± 0.0002 Å
b	38.1706 ± 0.0013 Å
c	8.8048 ± 0.0003 Å
α	90°
β	108.705 ± 0.002°
γ	90°
Cell volume	2098.8 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	1507579.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507579.cif
57536	2012-05-18	cif/ Adding structures of 1507579 via cif-deposit CGI script.	1507579.cif