Crystallography Open Database

Information card for entry 2022483

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Structure parameters

Chemical name	(<i>R</i>)-2-(Benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate
Formula	C15 H21 N O5 S Se
Calculated formula	C15 H21 N O5 S Se
SMILES	O=S(=O)(O)[O-].c1cc(ccc1)C[Se]C[C@H]([NH3+])c1ccccc1.O
Title of publication	Synthesis and absolute structure of (R)-2-(benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate: crystal structure and Hirshfeld surface analyses
Authors of publication	Rajegowda, H. R.; Suchetan, P. A.; Butcher, R. J.; Raghavendra Kumar, P.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2021
Journal volume	77
Journal issue	11
a	10.4266 ± 0.0004 Å
b	6.0539 ± 0.0002 Å
c	14.2168 ± 0.0007 Å
α	90°
β	90.261 ± 0.004°
γ	90°
Cell volume	897.38 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
270047 (current)	2021-10-20	cif/ hkl/ Adding structures of 2022483 via cif-deposit CGI script.	2022483.cif 2022483.hkl