Crystallography Open Database

Information card for entry 2310139

Preview

Coordinates	2310139.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-hydroxyproline monohydrate
Formula	C7 H13 N O5
Calculated formula	C7 H13 N O5
SMILES	O[C@@H]1C[C@H](N(C1)C(=O)C)C(=O)O.O
Title of publication	On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model
Authors of publication	Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger
Journal of publication	Acta Crystallographica Section A
Year of publication	2014
Journal volume	70
Journal issue	4
Pages of publication	309 - 316
a	9.9408 ± 0.0002 Å
b	9.2479 ± 0.0002 Å
c	10.1875 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	936.55 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0393
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	0.9951
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2310139.cif
121385	2014-08-06	cif/ Updating files of 2310130, 2310131, 2310132, 2310133, 2310134, 2310135, 2310136, 2310137, 2310138, 2310139, 2310140, 2310141 Original log message: Adding full bibliography for 2310130--2310141.cif.	2310139.cif
114579	2014-05-28	cif/ Adding structures of 2310130, 2310131, 2310132, 2310133, 2310134, 2310135, 2310136, 2310137, 2310138, 2310139, 2310140, 2310141 via cif-deposit CGI script.	2310139.cif