Crystallography Open Database

Information card for entry 4026291

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Structure parameters

Formula	C13 H19 N O3
Calculated formula	C13 H19 N O3
SMILES	N1([C@H]([C@@H]([C@@H]([C@@H]1C)O)O)c1ccc(cc1)OC)C
Title of publication	Synthesis and Fucosidase Inhibitory Study of Unnatural Pyrrolidine Alkaloid 4-epi-(+)-Codonopsinine
Authors of publication	Alexis Kotland; Fabien Accadbled; Koen Robeyns; Jean-Bernard Behr
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4094 - 4098
a	6.8438 ± 0.0003 Å
b	6.9463 ± 0.0003 Å
c	12.6905 ± 0.0007 Å
α	90°
β	92.924 ± 0.005°
γ	90°
Cell volume	602.51 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0461
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026291.cif
178441	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026291.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026291.cif
38643	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026291 via cif-deposit CGI script.	4026291.cif