Crystallography Open Database

Information card for entry 4025205

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Structure parameters

Formula	C19 H26 O5 S
Calculated formula	C19 H26 O5 S
SMILES	S1[C@]2(OO[C@]2(C([C@@H]1OC(=O)C)(C)C)C(C)(C)C)c1cc(OC)ccc1.S1[C@@]2(OO[C@@]2(C([C@H]1OC(=O)C)(C)C)C(C)(C)C)c1cc(OC)ccc1
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	14.93 ± 0.03 Å
b	7.443 ± 0.007 Å
c	16.84 ± 0.02 Å
α	90°
β	94.837 ± 0.009°
γ	90°
Cell volume	1865 ± 5 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4025205.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.	4025205.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025205.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025205.cif
10978	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025205 via cif-deposit CGI script.	4025205.cif