Crystallography Open Database

Information card for entry 2311426

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Coordinates	2311426.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-Methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate
Chemical name	2-Methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate
Formula	C26 H25 N O8
Calculated formula	C26 H25 N O8
SMILES	c1(ccc(cc1)C(=O)O[C@@H](C(=O)O)[C@H](C(=O)[O-])OC(=O)c1ccc(cc1)C)C.c1cccc(C)[nH+]1
Title of publication	Crystal structures of 2-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.
Authors of publication	Sivakumar, P.; Israel, S.; Chakkaravarthi, G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1483 - 1487
a	7.4849 ± 0.0002 Å
b	16.2063 ± 0.0004 Å
c	20.0959 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2437.68 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
245875 (current)	2019-12-25	cif/ Adding structures of 2311426, 2311427 via cif-deposit CGI script.	2311426.cif