Crystallography Open Database

Information card for entry 4031997

4031996 << 4031997 >> 4031998

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Structure parameters

Formula	C28 H40 N2 O5
Calculated formula	C28 H40 N2 O5
SMILES	O([C@@H]1C[C@@H](CC[C@H]1C(C)C)C)[C@@H]1OC[C@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccccc3)[C@H]2C1=O.C(#N)C
Title of publication	Synthesis of Enantiomeric Polyhydroxyalkylpyrrolidines from 1,3-Dipolar Cycloadducts. Evaluation as Inhibitors of a β-Galactofuranosidase.
Authors of publication	Oliveira Udry, Guillermo A.; Repetto, Evangelina; Vega, Daniel R.; Varela, Oscar
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	10
Pages of publication	4179 - 4189
a	33.3 ± 0.1 Å
b	5.412 ± 0.005 Å
c	15 ± 0.03 Å
α	90°
β	91.1 ± 0.5°
γ	90°
Cell volume	2703 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031997.cif
183546	2016-06-16	cif/ Adding structures of 4031997, 4031998 via cif-deposit CGI script.	4031997.cif