Crystallography Open Database

Information card for entry 2311424

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>-Dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxyacetoxy]ethylamine
Formula	C21 H23 N O3
Calculated formula	C21 H23 N O3
Title of publication	Crystal structures of <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine and <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl–oxy)acet-oxy)ethyl-ammonium 2,4,6-tri-nitro-phenolate.
Authors of publication	Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Kumar, S. Madan; Byrappa, Kullaiah; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1488 - 1492
a	9.2545 ± 0.0009 Å
b	21.7246 ± 0.0019 Å
c	9.4531 ± 0.0009 Å
α	90°
β	94.763 ± 0.009°
γ	90°
Cell volume	1894 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1288
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2311424.cif
245874	2019-12-25	cif/ Adding structures of 2311424, 2311425 via cif-deposit CGI script.	2311424.cif