Crystallography Open Database

Information card for entry 4102804

Preview

Structure parameters

Formula	C11 H19 N O5
Calculated formula	C11 H19 N O5
SMILES	O=C(OC(C)(C)C)N1[C@@H](C[C@H](OC)C1)C(=O)O
Title of publication	The Aberrance of the 4S Diastereomer of 4-Hydroxyproline
Authors of publication	Matthew D. Shoulders; Frank W. Kotch; Amit Choudhary; Ilia A. Guzei; Ronald T. Raines
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10857 - 10865
a	6.377 ± 0.0016 Å
b	9.552 ± 0.002 Å
c	10.158 ± 0.003 Å
α	90°
β	90.19 ± 0.003°
γ	90°
Cell volume	618.8 ± 0.3 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 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	0.0312
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4102804.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4102804.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102804.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102804.cif
25723	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102804 via cif-deposit CGI script.	4102804.cif