Crystallography Open Database

Information card for entry 1547553

Preview

Coordinates	1547553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18.74 N2 O1.37
Calculated formula	C18 H18 N2 O1.369
SMILES	O.O=C(N[C@H](c1ccccc1)[C@@H](c1ccccc1)CC#N)C.O=C(N[C@@H](c1ccccc1)[C@H](c1ccccc1)CC#N)C
Title of publication	γ-Amino Butyric Acid (GABA) Synthesis Enabled by Copper-Catalyzed Carboamination of Alkenes.
Authors of publication	Zhu, Nengbo; Wang, Ting; Ge, Liang; Li, Yajun; Zhang, Xinhao; Bao, Hongli
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4718 - 4721
a	16.4116 ± 0.0005 Å
b	5.5613 ± 0.0002 Å
c	17.4699 ± 0.0005 Å
α	90°
β	105.341 ± 0.003°
γ	90°
Cell volume	1537.66 ± 0.09 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0425
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201704 (current)	2017-10-05	cif/ Adding structures of 1547553 via cif-deposit CGI script.	1547553.cif