Crystallography Open Database

Information card for entry 2238741

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Structure parameters

Chemical name	<i>N</i>-(1<i>H</i>-Indol-3-ylmethylidene)-4-methylpiperazin-1-amine
Formula	C14 H18 N4
Calculated formula	C14 H18 N4
SMILES	N1(CCN(/N=C/c2c[nH]c3ccccc23)CC1)C
Title of publication	<i>N</i>-(1<i>H</i>-Indol-3-ylmethylidene)-4-methylpiperazin-1-amine
Authors of publication	Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1706
a	7.563 ± 0.0005 Å
b	6.5593 ± 0.0004 Å
c	13.2319 ± 0.0009 Å
α	90°
β	100.072 ± 0.006°
γ	90°
Cell volume	646.29 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238741.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238741.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238741.cif
91149	2013-12-09	cif/ Adding structures of 2238741 via cif-deposit CGI script.	2238741.cif