Crystallography Open Database

Information card for entry 1501907

1501906 << 1501907 >> 1501908

Preview

Coordinates	1501907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H18 Cl N
Calculated formula	C9 H18 Cl N
SMILES	[C@@H]12C[C@H](CC[NH+]2C)C1(C)C.[Cl-]
Title of publication	2-azapinanes: aza analogues of the enantiomeric pinyl carbocation intermediates in pinene biosynthesis.
Authors of publication	Faraldos, Juan A.; Kariuki, Benson M.; Coates, Robert M.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	836 - 839
a	6.0676 ± 0.0002 Å
b	10.7264 ± 0.0004 Å
c	7.8745 ± 0.0003 Å
α	90°
β	104.958 ± 0.002°
γ	90°
Cell volume	495.13 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1501907.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501907.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501907.cif
35249	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501907 via cif-deposit CGI script.	1501907.cif