Crystallography Open Database

Information card for entry 4027198

Preview

Coordinates	4027198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 Cl3 N O4 S
Calculated formula	C24 H25 Cl3 N O4 S
SMILES	ClC(Cl)Cl.S1c2c(N3O[C@@]4(OCC([C@]4(O)C(C)(C)C)(C)C)C4C(=C13)C(=O)C=CC=4)cccc2.ClC(Cl)Cl.S1c2c(N3O[C@]4(OCC([C@@]4(O)C(C)(C)C)(C)C)C4C(=C13)C(=O)C=CC=4)cccc2
Title of publication	Base-Induced Chemiluminescent Decomposition of Bicyclic Dioxetanes Bearing a (Benzothiazol-2-yl)-3-hydroxyphenyl Group: A Radiationless Pathway Leading to Marked Decline of Chemiluminescence Efficiency
Authors of publication	Masatoshi, Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4725 - 4731
a	11.064 ± 0.007 Å
b	15.26 ± 0.01 Å
c	14.585 ± 0.01 Å
α	90°
β	100.06 ± 0.02°
γ	90°
Cell volume	2425 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.3072
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027198.cif
81266	2013-04-14	cif/ Adding structures of 4027198 via cif-deposit CGI script.	4027198.cif