Crystallography Open Database

Information card for entry 4516235

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Structure parameters

Formula	C38 H42 O7
Calculated formula	C38 H42 O7
SMILES	O1C(=O)CC[C@@]21[C@@H]1[C@@H]3C(=C[C@@](C(=O)[C@@]43OC(=O)CC4)([C@]1(c1ccccc1)C=C(C2=O)CC)CC)c1ccccc1.O(CC)CC
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	9.8131 ± 0.0013 Å
b	16.46 ± 0.002 Å
c	19.469 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3144.7 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4516235.cif
231088	2019-11-21	cif/ Adding structures of 4516235 via cif-deposit CGI script.	4516235.cif