Crystallography Open Database

Information card for entry 2311911

2311910 << 2311911 >> 2311912

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Structure parameters

Common name	1-ethynyl-2-nitro-4,5-dipropoxybenzene
Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
SMILES	O=N(=O)c1c(cc(OCCC)c(OCCC)c1)C#C
Title of publication	Unexpected beauty and diversity in the structures of three homologous 4,5-dialkoxy-1-ethynyl-2-nitrobenzenes: the subtle interplay between intermolecular C-H...O hydrogen bonds and alkyl chain length.
Authors of publication	Oburn, Shalisa M.; Bosch, Eric
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	814 - 819
a	26.6774 ± 0.0016 Å
b	26.6774 ± 0.0016 Å
c	10.3451 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	6376.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311911.cif
246164	2019-12-26	cif/ Adding structures of 2311911, 2311912, 2311913 via cif-deposit CGI script.	2311911.cif