Crystallography Open Database

Information card for entry 7211830

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Structure parameters

Formula	C20 H22 Cl N3 O6
Calculated formula	C20 H22 Cl N3 O6
SMILES	c12c(cccc1ccc[nH+]2)NCC(=O)NCCc1ccc(cc1)OC.Cl(=O)(=O)(=O)[O-]
Title of publication	Different spatial orientations of amide derivatives on anion coordination
Authors of publication	Kalita, Dipjyoti; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1562
a	33.2881 ± 0.0008 Å
b	33.2881 ± 0.0008 Å
c	9.8459 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	9448.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.2177
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7211830.cif
180449	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/18.	7211830.cif
92414	2014-01-12	cif/ Adding structures of 7211827, 7211828, 7211829, 7211830 via cif-deposit CGI script.	7211830.cif