Crystallography Open Database

Information card for entry 4121589

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Structure parameters

Formula	C25 H35 N O2
Calculated formula	C25 H35 N O2
SMILES	N([C@]1(O[C@@H](O[C@@H]1c1ccccc1)c1ccccc1)C(C)(C)C)(C(C)C)C(C)C.N([C@@]1(O[C@H](O[C@H]1c1ccccc1)c1ccccc1)C(C)(C)C)(C(C)C)C(C)C
Title of publication	Comparative reactivity of different types of stable cyclic and acyclic mono- and diamino carbenes with simple organic substrates.
Authors of publication	Martin, David; Canac, Yves; Lavallo, Vincent; Bertrand, Guy
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	5023 - 5030
a	11.3259 ± 0.001 Å
b	8.9928 ± 0.0007 Å
c	22.3705 ± 0.0017 Å
α	90°
β	103.775 ± 0.003°
γ	90°
Cell volume	2212.9 ± 0.3 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 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	0.0535
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121589.cif
179017	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121589.cif
109073	2014-04-08	cif/ Adding structures of 4121589 via cif-deposit CGI script.	4121589.cif