Crystallography Open Database

Information card for entry 2311087

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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	Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
Authors of publication	Hoser, Anna A.; Madsen, Anders Ø.
Journal of publication	Acta Crystallographica Section A
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	102 - 114
a	5.928 Å
b	12.26 Å
c	5.794 Å
α	90°
β	90°
γ	90°
Cell volume	421.092 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0312
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	0.742
Diffraction radiation wavelength	0.711 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311087.cif
195195	2017-04-05	cif/ Updating files of 2311087, 2311088, 2311089, 2311090 Original log message: Adding full bibliography for 2311087--2311090.cif.	2311087.cif
191133	2017-01-31	cif/ Adding structures of 2311087 via cif-deposit CGI script.	2311087.cif