Crystallography Open Database

Information card for entry 2242490

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Structure parameters

Chemical name	(2<i>S</i>,3<i>S</i>)-2-Amino-3-methylpentanoic acid
Formula	C6 H13 N O2
Calculated formula	C6 H13 N O2
SMILES	O=C([O-])[C@@H]([NH3+])[C@H](CC)C
Title of publication	Crystal structure of a new polymorph of (2<i>S</i>,3<i>S</i>)-2-amino-3-methylpentanoic acid
Authors of publication	Curland, Sofia; Meirzadeh, Elena; Diskin-Posner, Yael
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	6
Pages of publication	776 - 779
a	9.6757 ± 0.0005 Å
b	5.2885 ± 0.0003 Å
c	28.0136 ± 0.0015 Å
α	90°
β	98.3 ± 0.003°
γ	90°
Cell volume	1418.44 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.2107
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
207601 (current)	2018-05-01	cif/ hkl/ Adding structures of 2242490 via cif-deposit CGI script.	2242490.cif 2242490.hkl