Crystallography Open Database

Information card for entry 4025452

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Coordinates	4025452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O4 S
Calculated formula	C20 H17 N O4 S
Title of publication	Thermodynamic Aspects of Thermal Decomposition and Charge-Transfer-Induced Chemiluminescent Decomposition 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	2010
Journal volume	75
Pages of publication	3678 - 3684
a	35.58 ± 0.05 Å
b	7.01 ± 0.005 Å
c	14.043 ± 0.01 Å
α	90°
β	96.245 ± 0.006°
γ	90°
Cell volume	3482 ± 6 Å³
Cell temperature	210.1 K
Ambient diffraction temperature	210.1 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	0.052
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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