Crystallography Open Database

Information card for entry 2240720

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Structure parameters

Chemical name	4-(4-Methylphenyl)-2-(prop-2-yn-1-yl)phthalazin-1(2<i>H</i>)-one
Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O=c1n(nc(c2c1cccc2)c1ccc(cc1)C)CC#C
Title of publication	4-(4-Methylphenyl)-2-(prop-2-yn-1-yl)phthalazin-1(2<i>H</i>)-one
Authors of publication	Usha, M. K.; Madan Kumar, S.; Shyma, P. C.; Kalluraya, B.; Lokanath, N. K.; Revannasiddaiah, D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o138
a	11.9917 ± 0.0019 Å
b	9.7116 ± 0.0016 Å
c	12.602 ± 0.002 Å
α	90°
β	101.285 ± 0.007°
γ	90°
Cell volume	1439.2 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0477
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240720.cif 2240720.hkl
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2240720.cif 2240720.hkl
136879	2015-05-18	cif/ hkl/ Adding structures of 2240720 via cif-deposit CGI script.	2240720.cif 2240720.hkl