Crystallography Open Database

Information card for entry 2200012

2200011 << 2200012 >> 2200013

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Structure parameters

Common name	L-Tyrosinamide hydrochloride monohydrate
Chemical name	1-carbamoyl-2-(4-hydroxyphenyl)ethylammonium chloride monohydrate
Formula	C9 H15 Cl N2 O3
Calculated formula	C9 H15 Cl N2 O3
SMILES	[Cl-].C(=O)(N)[C@@H]([NH3+])Cc1ccc(O)cc1.O
Title of publication	<small>L</small>-Tyrosinamide hydrochloride monohydrate
Authors of publication	Kolev, Tsonko; Spiteller, Michael; Sheldrick, William S.; Mayer-Figge, Heike; van Almsick, Tobias
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	11
Pages of publication	o3819 - o3821
a	7.3671 ± 0.0017 Å
b	6.02 ± 0.002 Å
c	13.689 ± 0.003 Å
α	90°
β	105.551 ± 0.012°
γ	90°
Cell volume	584.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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