Crystallography Open Database

Information card for entry 4026035

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Structure parameters

Formula	C10 H11 N O2
Calculated formula	C10 H11 N O2
SMILES	N1C(=O)C[C@H]([C@H]1c1ccccc1)O.N1C(=O)C[C@@H]([C@@H]1c1ccccc1)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	8.553 ± 0.0006 Å
b	8.7103 ± 0.0007 Å
c	12.809 ± 0.005 Å
α	80.9 ± 0.01°
β	89.75 ± 0.01°
γ	74.15 ± 0.007°
Cell volume	905.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 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.	4026035.cif
178439	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.	4026035.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026035.cif
37444	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026035 via cif-deposit CGI script.	4026035.cif