Crystallography Open Database

Information card for entry 4027195

Preview

Structure parameters

Formula	C23 H25 N O4 S
Calculated formula	C23 H25 N O4 S
SMILES	s1c(nc2ccccc12)c1c([C@@]23OO[C@]3(C(C)(C)CO2)C(C)(C)C)cc(O)cc1.s1c(nc2ccccc12)c1c([C@]23OO[C@@]3(C(C)(C)CO2)C(C)(C)C)cc(O)cc1
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	11.143 ± 0.003 Å
b	12.249 ± 0.003 Å
c	15.112 ± 0.004 Å
α	90°
β	94.278 ± 0.008°
γ	90°
Cell volume	2056.9 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4027195.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.	4027195.cif
81263	2013-04-14	cif/ Adding structures of 4027195 via cif-deposit CGI script.	4027195.cif