Crystallography Open Database

Information card for entry 4025206

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Structure parameters

Formula	C19 H26 O7 S
Calculated formula	C19 H26 O7 S
SMILES	S1(=O)(=O)[C@]2(OO[C@]2(C([C@@H]1OC)(C)C)C(C)(C)C)c1cccc(OC(=O)C)c1.S1(=O)(=O)[C@@]2(OO[C@@]2(C([C@H]1OC)(C)C)C(C)(C)C)c1cccc(OC(=O)C)c1
Title of publication	Synthesis of Sulfanyl-, Sulfinyl-, and Sulfonyl-Substituted Bicyclic Dioxetanes and Their Base-Induced Chemiluminescence
Authors of publication	Nobuko Watanabe; Masato Kikuchi; Yuusuke Maniwa; Hisako K. Ijuin; Masakatsu Matsumoto
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	879 - 884
a	8.26 ± 0.01 Å
b	19 ± 0.02 Å
c	12.758 ± 0.012 Å
α	90°
β	104.12 ± 0.02°
γ	90°
Cell volume	1942 ± 4 Å³
Cell temperature	120.1 K
Ambient diffraction temperature	120.1 K
Number of distinct elements	4
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	0.05
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4025206.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.	4025206.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025206.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025206.cif
10979	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025206 via cif-deposit CGI script.	4025206.cif