Crystallography Open Database

Information card for entry 2240379

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Structure parameters

Chemical name	4-(Prop-2-yn-1-yloxy)benzonitrile
Formula	C10 H7 N O
Calculated formula	C10 H7 N O
SMILES	O(c1ccc(cc1)C#N)CC#C
Title of publication	Crystal structure of 4-(prop-2-yn-1-yloxy)benzonitrile
Authors of publication	Kanagawa, Mayu; Okuno, Tsunehisa
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	2
Pages of publication	o97 - o98
a	6.033 ± 0.004 Å
b	7.393 ± 0.005 Å
c	17.527 ± 0.011 Å
α	90°
β	90.836 ± 0.011°
γ	90°
Cell volume	781.7 ± 0.9 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
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	0.0676
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181903 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03	2240379.cif 2240379.hkl
181323	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03.	2240379.cif 2240379.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240379.cif 2240379.hkl
129528	2015-01-11	cif/ hkl/ Adding structures of 2240379 via cif-deposit CGI script.	2240379.cif 2240379.hkl