Crystallography Open Database

Information card for entry 2202516

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Structure parameters

Chemical name	4-[(4-hydroxy-3-methoxyphenyl)ethenyl]-N-methylpyridinium p-toluenesulfonate
Formula	C22 H23 N O5 S
Calculated formula	C22 H23 N O5 S
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.O(c1cc(ccc1O)/C=C/c1cc[n+](cc1)C)C
Title of publication	4-[(4-Hydroxy-3-methoxyphenyl)ethenyl]-<i>N</i>-methylpyridinium <i>p</i>-toluenesulfonate
Authors of publication	Azhar A. Rahman; Ibrahim Abdul Razak; Hoong-Kun Fun; Pornchai Saenee; Boonwasana Jindawong; Suchada Chantrapromma; Chatchanok Karalai
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1798 - o1800
a	9.7154 ± 0.0016 Å
b	10.4598 ± 0.0017 Å
c	10.6997 ± 0.0018 Å
α	110.436 ± 0.004°
β	94.184 ± 0.004°
γ	98.581 ± 0.003°
Cell volume	998.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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