Crystallography Open Database

Information card for entry 1506261

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Structure parameters

Formula	C12 H19 N O2
Calculated formula	C12 H19 N O2
SMILES	O=C1N2[C@@]([C@H](O)CCC1)(CCC2)CC=C.O=C1N2[C@]([C@@H](O)CCC1)(CCC2)CC=C
Title of publication	Tandem semipinacol/Schmidt reaction leading to a versatile and efficient approach to azaquaternary alkaloid skeletons.
Authors of publication	Gu, Peiming; Zhao, Yu-Ming; Tu, Yong Qiang; Ma, Yufei; Zhang, Fumin
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5271 - 5273
a	11.177 ± 0.002 Å
b	14.03 ± 0.002 Å
c	14.477 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2270.2 ± 0.6 Å³
Cell temperature	287 ± 2 K
Ambient diffraction temperature	287 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506261.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.	1506261.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506261.cif
48134	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506261 via cif-deposit CGI script.	1506261.cif