Crystallography Open Database

Information card for entry 4112750

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Structure parameters

Formula	C15 H29 N O2
Calculated formula	C15 H29 N O2
SMILES	N([C@]1(C[C@H]1C(=O)OC)C(C)(C)C)(C(C)C)C(C)C.N([C@@]1(C[C@@H]1C(=O)OC)C(C)(C)C)(C(C)C)C(C)C
Title of publication	Synthesis, Reactivity, and Ligand Properties of a Stable Alkyl Carbene
Authors of publication	Vincent Lavallo; John Mafhouz; Yves Canac; Bruno Donnadieu; Wolfgand W. Schoeller
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8670 - 8671
a	15.367 ± 0.002 Å
b	8.8154 ± 0.0014 Å
c	12.4772 ± 0.0019 Å
α	90°
β	113.926 ± 0.003°
γ	90°
Cell volume	1545 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0584
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112750.cif
178898	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27.	4112750.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112750.cif
65163	2012-09-05	cif/ Adding structures of 4112750 via cif-deposit CGI script.	4112750.cif