Crystallography Open Database

Information card for entry 1506111

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Structure parameters

Formula	C13 H25 N O
Calculated formula	C13 H25 N O
SMILES	OC1[C@@H]2CN(C[C@H]1CCCC2)C(C)(C)C.OC1[C@H]2CN(C[C@@H]1CCCC2)C(C)(C)C
Title of publication	Double-Mannich annulation of cyclic ketones using N,N-Bis(ethoxymethyl)alkylamine reagents.
Authors of publication	Halliday, Jill I.; Chebib, Mary; Turner, Peter; McLeod, Malcolm D.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3399 - 3401
a	13.1985 ± 0.0015 Å
b	13.4944 ± 0.0015 Å
c	13.9409 ± 0.0016 Å
α	65.224 ± 0.002°
β	68.024 ± 0.002°
γ	67.455 ± 0.002°
Cell volume	2013.5 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.381
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506111.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506111.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506111.cif
48002	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506111 via cif-deposit CGI script.	1506111.cif