Crystallography Open Database

Information card for entry 4025982

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Structure parameters

Formula	C18 H19 N O5
Calculated formula	C18 H19 N O5
SMILES	O(C(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)C
Title of publication	Alkyl 4-Chlorobenzoyloxycarbamates as Highly Effective Nitrogen Source Reagents for the Base-Free, Intermolecular Aminohydroxylation Reaction
Authors of publication	Lawrence Harris; Simon P. H. Mee; Richard H. Furneaux; Graeme J. Gainsford; Andreas Luxenburger
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	358 - 372
a	5.6403 ± 0.0006 Å
b	7.5628 ± 0.0008 Å
c	18.575 ± 0.002 Å
α	90°
β	91 ± 0.006°
γ	90°
Cell volume	792.22 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0586
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4025982.cif
178438	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 4/02/59.	4025982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025982.cif
37391	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025982 via cif-deposit CGI script.	4025982.cif