Crystallography Open Database

Information card for entry 4025635

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Coordinates	4025635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N2 O5 S
Calculated formula	C31 H35.7 N2 O5 S
Title of publication	Synthesis of Thermally Stable Acylamino-Substituted Bicyclic Dioxetanes and Their Base-Induced Chemiluminescent Decomposition
Authors of publication	Nobuko Watanabe; Yusuke Sano; Haruna Suzuki; Masatoshi Tanimura; Hisako K. Ijuin; Masakatsu Matsumoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	5920 - 5926
a	10.961 ± 0.006 Å
b	11.645 ± 0.011 Å
c	12.217 ± 0.013 Å
α	112.2 ± 0.04°
β	93.93 ± 0.03°
γ	91.2 ± 0.01°
Cell volume	1439 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.066
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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