Crystallography Open Database

Information card for entry 7111727

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Structure parameters

Common name	6-KetoMes-OEt
Formula	C26 H34 N2 O3
Calculated formula	C26 H34 N2 O3
SMILES	O(C1N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)CC
Title of publication	Ammonia N–H activation by a N,N′-diamidocarbene
Authors of publication	Hudnall, Todd W.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4288 - 4290
a	15.69 ± 0.003 Å
b	8.4031 ± 0.0016 Å
c	18.318 ± 0.004 Å
α	90°
β	92.84 ± 0.004°
γ	90°
Cell volume	2412.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1223
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111727.cif
180231	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111727.cif
96753	2014-01-29	cif/ Adding structures of 7111724, 7111725, 7111726, 7111727, 7111728 via cif-deposit CGI script.	7111727.cif