Crystallography Open Database

Information card for entry 2238921

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Structure parameters

Chemical name	1-Octylindoline-2,3-dione
Formula	C16 H21 N O2
Calculated formula	C16 H21 N O2
SMILES	CCCCCCCCN1c2ccccc2C(=O)C1=O
Title of publication	1-Octylindoline-2,3-dione
Authors of publication	Qachchachi, Fatima-Zahrae; Kandri Rodi, Youssef; Essassi, El Mokhtar; Kunz, Werner; El Ammari, Lahcen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1801
a	20.266 ± 0.004 Å
b	4.6925 ± 0.0001 Å
c	15.7807 ± 0.0011 Å
α	90°
β	108.941 ± 0.018°
γ	90°
Cell volume	1419.5 ± 0.3 Å³
Cell temperature	123 ± 0.18 K
Ambient diffraction temperature	123 ± 0.18 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	2238921.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.	2238921.cif
92332	2014-01-12	cif/ Adding structures of 2238921 via cif-deposit CGI script.	2238921.cif