Crystallography Open Database

Information card for entry 4027557

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Structure parameters

Formula	C12 H14 Cl3 N O3
Calculated formula	C12 H14 Cl3 N O3
SMILES	c1(ccccc1)C(C)(O)CNC(=O)OCC(Cl)(Cl)Cl
Title of publication	Osmium-Catalyzed Vicinal Oxyamination of Alkenes by N-(4-Toluenesulfonyloxy)carbamates
Authors of publication	Masruri; Anthony C. Willis; Malcolm D. McLeod
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8480 - 8491
a	9.7962 ± 0.0004 Å
b	10.5984 ± 0.0003 Å
c	13.7503 ± 0.0005 Å
α	90°
β	90.062 ± 0.002°
γ	90°
Cell volume	1427.61 ± 0.09 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for all reflections	0.084
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.0001
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.	4027557.cif
178454	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 4/02/75.	4027557.cif
81641	2013-04-15	cif/ Adding structures of 4027557 via cif-deposit CGI script.	4027557.cif