Crystallography Open Database

Information card for entry 4027194

Preview

Coordinates	4027194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N O4.5 S
Calculated formula	C23 H26 N O4.5 S
SMILES	s1c(nc2ccccc12)c1c(cccc1O)[C@]12OCC(C)(C)[C@@]2(OO1)C(C)(C)C.s1c(nc2ccccc12)c1c(cccc1O)[C@@]12OCC(C)(C)[C@]2(OO1)C(C)(C)C.O
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	10.68 ± 0.03 Å
b	15.07 ± 0.06 Å
c	15.07 ± 0.06 Å
α	64.99 ± 0.02°
β	78.7 ± 0.02°
γ	78.7 ± 0.02°
Cell volume	2138 ± 13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7107 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.	4027194.cif
81262	2013-04-14	cif/ Adding structures of 4027194 via cif-deposit CGI script.	4027194.cif