Crystallography Open Database

Information card for entry 7216049

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Structure parameters

Formula	C3 H7 N O2
Calculated formula	C3 H7 N O2
SMILES	[O-]C(=O)[C@@H]([NH3+])C
Title of publication	Single crystal structure analysis via magnetically oriented microcrystal arrays
Authors of publication	Kimura, Fumiko; Oshima, Wataru; Matsumoto, Hiroko; Uekusa, Hidehiro; Aburaya, Kazuaki; Maeyama, Masataka; Kimura, Tsunehisa
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	29
Pages of publication	6630
a	5.7837 ± 0.0003 Å
b	6.0328 ± 0.0003 Å
c	12.3406 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	430.59 ± 0.04 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 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 significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216049.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216049.cif
119421	2014-07-07	cif/ Updating files of 7216049, 7216050, 7216051 Original log message: Adding full bibliography for 7216049--7216051.cif.	7216049.cif
114135	2014-05-22	cif/ Adding structures of 7216049, 7216050, 7216051 via cif-deposit CGI script.	7216049.cif