Crystallography Open Database

Information card for entry 4037767

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Structure parameters

Formula	C22 H22 O5 S
Calculated formula	C22 H22 O5 S
SMILES	S(c1ccccc1)C[C@]1([C@@H](c2ccccc2)[C@]2(O[C@@]1(OC2=O)C)C)C(=O)OC.S(c1ccccc1)C[C@@]1([C@H](c2ccccc2)[C@@]2(O[C@]1(OC2=O)C)C)C(=O)OC
Title of publication	Organocatalytic Isomerization/Allylic Alkylation of O-Acylated Hemithioacetals and Its Application in Tandem Sequence to Access 2,7-Dioxabicyclo[2.2.1]heptan-3-one derivatives.
Authors of publication	Zhang, Huan-Qing; Xi, Ji-Ming; Liao, Wei-Wei
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	28.732 ± 0.008 Å
b	7.653 ± 0.0018 Å
c	18.497 ± 0.005 Å
α	90°
β	98.205 ± 0.017°
γ	90°
Cell volume	4025.6 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037767.cif
246490	2020-01-04	cif/ Adding structures of 4037767 via cif-deposit CGI script.	4037767.cif