Crystallography Open Database

Information card for entry 2002916

2002915 << 2002916 >> 2002917

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Structure parameters

Chemical name	N-Acetyl-L-tyrosine Ethyl Ester Monohydrate
Formula	C13 H19 N O5
Calculated formula	C13 H19 N O5
SMILES	O=C(OCC)[C@H](NC(=O)C)Cc1ccc(O)cc1.O
Title of publication	Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data
Authors of publication	Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	226 - 230
a	7.3827 ± 0.0002 Å
b	13.1421 ± 0.0004 Å
c	14.515 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1408.31 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0526
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for all reflections	0.0997
Weighted residual factors for significantly intense reflections	0.0874
Goodness-of-fit parameter for all reflections	1.103
Goodness-of-fit parameter for significantly intense reflections	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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