Crystallography Open Database

Information card for entry 2105098

Preview

Coordinates	2105098.cif
Original IUCr paper	HTML

Structure parameters

Common name	DL-serine
Chemical name	2-amino-3-hydroxypropanoic acid
Formula	C3 H7 N O3
Calculated formula	C3 H7 N O3
SMILES	[O-]C(=O)C([NH3+])CO
Title of publication	Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study
Authors of publication	Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	275 - 286
a	4.8235 ± 0.0005 Å
b	8.8863 ± 0.0006 Å
c	10.094 ± 0.008 Å
α	90°
β	101.69 ± 0.03°
γ	90°
Cell volume	423.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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