Crystallography Open Database

Information card for entry 1501951

1501950 << 1501951 >> 1501952

Preview

Coordinates	1501951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 F N O S
Calculated formula	C16 H26 F N O S
SMILES	S(=O)(N[C@@H](C(C)(C)C)Cc1ccc(F)cc1)C(C)(C)C
Title of publication	Asymmetric synthesis of amines by the Knochel-type MgCl2-enhanced addition of benzyl zinc reagents to N-tert-butanesulfinyl aldimines.
Authors of publication	Buesking, Andrew W.; Baguley, Tyler D.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	964 - 967
a	8.7454 ± 0.0002 Å
b	10.5113 ± 0.0003 Å
c	18.0667 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1660.79 ± 0.13 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1501951.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501951.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501951.cif
35289	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501951 via cif-deposit CGI script.	1501951.cif