Crystallography Open Database

Information card for entry 7154978

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Structure parameters

Chemical name	2-(2-hydroxy-2-phenylcyclohexyloxy)isoindoline-1,3-dione
Formula	C20 H19 N O4
Calculated formula	C20 H19 N O4
SMILES	C1(=O)c2c(C(=O)N1O[C@@H]1[C@@](CCCC1)(c1ccccc1)O)cccc2.C1(=O)c2c(C(=O)N1O[C@H]1[C@](CCCC1)(c1ccccc1)O)cccc2
Title of publication	Iron(iii)-catalyzed aerobic dioxygenation of styrenes using N-hydroxyphthalimide and N-hydroxybenzotriazole.
Authors of publication	Bag, Raghunath; Sar, Dinabandhu; Punniyamurthy, Tharmalingam
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	12
Pages of publication	3246 - 3255
a	14.19 ± 0.03 Å
b	16.5 ± 0.03 Å
c	7.736 ± 0.015 Å
α	90°
β	101.18 ± 0.03°
γ	90°
Cell volume	1777 ± 6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154978.cif
181787	2016-04-05	cif/ Updating files of 7154978 Original log message: Adding full bibliography for 7154978.cif.	7154978.cif
176717	2016-02-18	cif/ Adding structures of 7154978 via cif-deposit CGI script.	7154978.cif