Crystallography Open Database

Information card for entry 1502154

Preview

Coordinates	1502154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cl N
Calculated formula	C13 H18 Cl N
SMILES	[Cl-].[NH+]([C@@H](C#C)CCC)(C)c1ccccc1
Title of publication	Copper-catalyzed enantioselective propargylic amination of nonaromatic propargylic esters with amines.
Authors of publication	Yoshida, Akiko; Hattori, Gaku; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2460 - 2463
a	8.9833 ± 0.0002 Å
b	10.722 ± 0.0003 Å
c	13.0616 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1258.08 ± 0.06 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
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	0.0229
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 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.	1502154.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502154.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502154.cif
35471	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502153, 1502154 via cif-deposit CGI script.	1502154.cif