Crystallography Open Database

Information card for entry 4037664

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Structure parameters

Chemical name	Methyl glycinate hydrochloride
Formula	C3 H8 Cl N O2
Calculated formula	C3 H8 Cl N O2
SMILES	[Cl-].O=C(OC)C[NH3+]
Title of publication	Chiral Selectivity in the Achiral Amino Acid Glycine.
Authors of publication	Brunner, Henri; Tsuno, Takashi; Balázs, Gábor
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	8.3685 ± 0.0003 Å
b	12.5338 ± 0.0004 Å
c	5.655 ± 0.0002 Å
α	90°
β	99.548 ± 0.004°
γ	90°
Cell volume	584.93 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.247
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037664.cif
245171	2019-12-14	cif/ Adding structures of 4037661, 4037662, 4037663, 4037664 via cif-deposit CGI script.	4037664.cif