Crystallography Open Database

Information card for entry 2240863

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Structure parameters

Chemical name	2-(4-<i>tert</i>-Butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
Formula	C19 H18 O3
Calculated formula	C19 H18 O3
SMILES	c1(c(c(=O)c2ccccc2o1)O)c1ccc(cc1)C(C)(C)C
Title of publication	Crystal structure of 2-(4-<i>tert</i>-butylphenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
Authors of publication	Narita, Fuka; Takura, Akihiro; Fujihara, Takashi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	824 - 826
a	15.9735 ± 0.0019 Å
b	6.1467 ± 0.0007 Å
c	16.963 ± 0.002 Å
α	90°
β	113.73 ± 0.001°
γ	90°
Cell volume	1524.7 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240863.cif 2240863.hkl
139607	2015-06-25	cif/ hkl/ Adding structures of 2240863 via cif-deposit CGI script.	2240863.cif 2240863.hkl