Crystallography Open Database

Information card for entry 1551084

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Structure parameters

Formula	C17 H16 O2
Calculated formula	C17 H16 O2
SMILES	O=C1[C@]([C@@H](O)c2ccccc12)(Cc1ccccc1)C
Title of publication	Desymmetrization of cyclic 1,3-diketones via Ir-catalyzed hydrogenation: an efficient approach to cyclic hydroxy ketones with a chiral quaternary carbon
Authors of publication	Gong, Quan; Wen, Jialin; Zhang, Xumu
Journal of publication	Chemical Science
Year of publication	2019
a	6.1412 ± 0.0002 Å
b	6.7002 ± 0.0003 Å
c	15.7738 ± 0.0006 Å
α	90°
β	94.466 ± 0.002°
γ	90°
Cell volume	647.08 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0398
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551084.cif
215365	2019-05-22	cif/ Adding structures of 1551082, 1551083, 1551084 via cif-deposit CGI script.	1551084.cif