Crystallography Open Database

Information card for entry 4027197

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Structure parameters

Formula	C47 H52 Cl2 N2 O8 S2
Calculated formula	C47 H52 Cl2 N2 O8 S2
SMILES	ClCCl.s1c(nc2c1cccc2)c1c(O)cccc1[C@@]12OCC(C)([C@]2(OO1)C(C)(C)C)C.S1c2c(N3O[C@@]4(OCC([C@@]4(O)C(C)(C)C)(C)C)C4=CC=CC(=O)C4=C13)cccc2.ClCCl.s1c(nc2c1cccc2)c1c(O)cccc1[C@]12OCC(C)([C@@]2(OO1)C(C)(C)C)C.S1c2c(N3O[C@]4(OCC([C@]4(O)C(C)(C)C)(C)C)C4=CC=CC(=O)C4=C13)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	15.198 ± 0.011 Å
b	15.97 ± 0.02 Å
c	18.368 ± 0.013 Å
α	90°
β	97.46 ± 0.005°
γ	90°
Cell volume	4420 ± 7 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 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	0.066
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027197.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027197.cif
81265	2013-04-14	cif/ Adding structures of 4027197 via cif-deposit CGI script.	4027197.cif