Crystallography Open Database

Information card for entry 1551020

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Structure parameters

Chemical name	1-[(1<i>R</i>,2<i>R</i>)-1,2-Dihydroxy-1,2-dihydronaphthalen-1-yl]ethan-1-one
Formula	C12 H12 O3
Calculated formula	C12 H12 O3
SMILES	O[C@@]1([C@@H](O)C=Cc2ccccc12)C(=O)C.O[C@]1([C@H](O)C=Cc2ccccc12)C(=O)C
Title of publication	1-[(1<i>R</i>,2<i>R</i>)-1,2-Dihydroxy-1,2-dihydronaphthalen-1-yl]ethan-1-one
Authors of publication	Lough, Alan J.; Hill, Jarvis; Tam, William
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	5
Pages of publication	x190609
a	10.8313 ± 0.0004 Å
b	7.618 ± 0.0003 Å
c	24.1463 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1992.38 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215046 (current)	2019-05-11	cif/ hkl/ Adding structures of 1551020 via cif-deposit CGI script.	1551020.cif 1551020.hkl