Crystallography Open Database

Information card for entry 4026037

Preview

Coordinates	4026037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H11 N O2
Calculated formula	C6 H11 N O2
SMILES	C1(=O)C[C@H]([C@@H](CC)N1)O.C1(=O)C[C@@H]([C@H](CC)N1)O
Title of publication	Nucleophilic Ring-Opening of Epoxide and Aziridine Acetates for the Stereodivergent Synthesis of β-Hydroxy and β-Amino γ-Lactams
Authors of publication	Tula B. Bisol; Adailton J. Bortoluzzi; Marcus M. Sá
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	948 - 962
a	4.5474 ± 0.0003 Å
b	14.3702 ± 0.0013 Å
c	10.3498 ± 0.0017 Å
α	90°
β	102.456 ± 0.009°
γ	90°
Cell volume	660.41 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178439 (current)	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 4/02/60.	4026037.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026037.cif
37446	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026037 via cif-deposit CGI script.	4026037.cif