Crystallography Open Database

Information card for entry 8105236

Preview

Coordinates	8105236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N O6 S
Calculated formula	C22 H27 N O6 S
SMILES	COc1ccc(c(c1)O)/C=C/C1C(C)(C)c2ccccc2[N+]=1CCCS(=O)(=O)[O-].O
Title of publication	Crystal structure of (E)-3-(2-(2-hydroxy-4-methoxystyryl)-3,3-dimethyl-3H-indol-1-ium-1-yl)propane-1-sulfonate monohydrate, C22H25NO5S⋅H2O
Authors of publication	Yu, Qing; Zhang, Qi-Long; Xu, Hong; Huang, Ya-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	615 - 616
a	8.8121 ± 0.0004 Å
b	10.6053 ± 0.0004 Å
c	12.7365 ± 0.0005 Å
α	80.943 ± 0.002°
β	70.89 ± 0.002°
γ	78.105 ± 0.002°
Cell volume	1095.32 ± 0.08 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	301.72 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	0.0476
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
275366 (current)	2022-05-12	cif/ Adding structures of 8105236 via cif-deposit CGI script.	8105236.cif