Crystallography Open Database

Information card for entry 2241840

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Structure parameters

Chemical name	2-Acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
Formula	C13 H14 O3
Calculated formula	C13 H14 O3
SMILES	Oc1c(cc(cc1)C#CC(O)(C)C)C(=O)C
Title of publication	Crystal structures of 2-acetyl-4-ethynylphenol and 2-acetyl-4-(3-hydroxy-3,3-dimethyl-1-propynyl)phenol
Authors of publication	Hübscher, Jörg; Rosin, Robert; Seichter, Wilhelm; Weber, Edwin
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	10
Pages of publication	1370 - 1373
a	22.5787 ± 0.0006 Å
b	16.9306 ± 0.0004 Å
c	9.2849 ± 0.0002 Å
α	90°
β	101.815 ± 0.001°
γ	90°
Cell volume	3474.15 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186181 (current)	2016-09-06	cif/ hkl/ Adding structures of 2241839, 2241840 via cif-deposit CGI script.	2241840.cif 2241840.hkl