Crystallography Open Database

Information card for entry 1503446

Preview

Coordinates	1503446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 N O2
Calculated formula	C13 H25 N O2
SMILES	C(C)(C)[C@@H](O)[C@@](C)(C[C@H](O)C(C)(C)C)C#N.C(C)(C)[C@H](O)[C@](C)(C[C@@H](O)C(C)(C)C)C#N
Title of publication	Gamma-hydroxynitrile alkylations: electrophile-dependent stereoselectivity.
Authors of publication	Mycka, Robert J.; Steward, Omar W.; Fleming, Fraser F.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	13
Pages of publication	3030 - 3033
a	6.4938 ± 0.0005 Å
b	10.5697 ± 0.0008 Å
c	20.8128 ± 0.0015 Å
α	91.968 ± 0.005°
β	91.78 ± 0.005°
γ	99.199 ± 0.003°
Cell volume	1408.37 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0573
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1503446.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503446.cif
37313	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503442, 1503443, 1503444, 1503445, 1503446 via cif-deposit CGI script.	1503446.cif