Crystallography Open Database

Information card for entry 2229955

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Structure parameters

Chemical name	1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium formate
Formula	C5 H13 N O5
Calculated formula	C5 H13 N O5
SMILES	OCC([NH3+])(CO)CO.O=C[O-]
Title of publication	1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium formate
Authors of publication	Ren, Guo-Bin; Qi, Ming-Hui; Chen, Jin-Yao; Meng, Kun-Yan; Zhong, Jia-Liang
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	o1264
a	6.498 ± 0.0001 Å
b	11.874 ± 0.0001 Å
c	20.5897 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1588.64 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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