Crystallography Open Database

Information card for entry 4516234

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Structure parameters

Formula	C22 H24 O6
Calculated formula	C22 H24 O6
SMILES	O1C(=O)CC[C@@]21[C@H]1C(=C[C@@](C2=O)([C@]2([C@@H]1[C@@]1(OC(=O)CC1)C(=O)C(=C2)C)C)C)C
Title of publication	High-Performance Ammonium Hypoiodite/Oxone Catalysis for Enantioselective Oxidative Dearomatization of Arenols
Authors of publication	Uyanik, Muhammet; Kato, Takehiro; Sahara, Naoto; Katade, Outa; Ishihara, Kazuaki
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	11619
a	6.7404 ± 0.0017 Å
b	10.373 ± 0.003 Å
c	13.488 ± 0.004 Å
α	90°
β	90.437 ± 0.007°
γ	90°
Cell volume	943 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.21
Weighted residual factors for all reflections included in the refinement	0.2201
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516234.cif
231087	2019-11-21	cif/ Adding structures of 4516234 via cif-deposit CGI script.	4516234.cif