Crystallography Open Database

Information card for entry 1506262

Preview

Coordinates	1506262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 N O2
Calculated formula	C12 H19 N O2
SMILES	O[C@H]1CCC[C@H]2CCN3[C@@]12CCCC3=O.O[C@@H]1CCC[C@@H]2CCN3[C@]12CCCC3=O
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	8.192 ± 0.002 Å
b	7.778 ± 0.002 Å
c	17.823 ± 0.004 Å
α	90°
β	99.82 ± 0.02°
γ	90°
Cell volume	1119 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0749
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
176729 (current)	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.	1506262.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506262.cif
48135	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506262 via cif-deposit CGI script.	1506262.cif