Crystallography Open Database

Information card for entry 1546651

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Structure parameters

Chemical name	2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
Formula	C17 H17 N3 O
Calculated formula	C17 H17 N3 O
SMILES	O=C1N(c2ccccc2C1=C(C#N)C#N)CCCCCC
Title of publication	2-(1-Hexyl-2-oxo-2,3-dihydro-1<i>H</i>-indol-3-ylidene)propanedinitrile
Authors of publication	Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	5
Pages of publication	x170706
a	12.035 ± 0.0005 Å
b	24.5052 ± 0.0009 Å
c	4.9909 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1471.92 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546651.cif 1546651.hkl
199245	2017-07-25	cif/ hkl/ Adding structures of 1546651 via cif-deposit CGI script.	1546651.cif 1546651.hkl