Crystallography Open Database

Information card for entry 4026014

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Structure parameters

Formula	C23 H25 N O3 S
Calculated formula	C23 H25 N O3 S
SMILES	s1c2c(nc1c1ccc(cc1O)[C@]13OCC([C@@]3(O1)C(C)(C)C)(C)C)cccc2.s1c2c(nc1c1ccc(cc1O)[C@@]13OCC([C@]3(O1)C(C)(C)C)(C)C)cccc2
Title of publication	Intramolecular Charge-Transfer-Induced Decomposition Promoted by an Aprotic Polar Solvent for Bicyclic Dioxetanes Bearing a 4-(Benzothiazol-2-yl)-3-hydroxyphenyl Moiety
Authors of publication	Masatoshi Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	902 - 908
a	45.766 ± 0.02 Å
b	6.164 ± 0.003 Å
c	14.24 ± 0.006 Å
α	90°
β	99.34 ± 0.014°
γ	90°
Cell volume	3964 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
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.	4026014.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.	4026014.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026014.cif
37423	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026014 via cif-deposit CGI script.	4026014.cif