Crystallography Open Database

Information card for entry 1547552

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Structure parameters

Formula	C14 H16 N2 O
Calculated formula	C14 H16 N2 O
SMILES	c12ccccc1[C@H](NC(=O)C)[C@H](CC#N)CC2.c12ccccc1[C@@H](NC(=O)C)[C@@H](CC#N)CC2
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	14.952 ± 0.003 Å
b	18.354 ± 0.004 Å
c	9.4968 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2606.2 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.115
Weighted residual factors for significantly intense reflections	0.2576
Weighted residual factors for all reflections included in the refinement	0.273
Goodness-of-fit parameter for all reflections included in the refinement	1.311
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547552.cif
201703	2017-10-05	cif/ Adding structures of 1547552 via cif-deposit CGI script.	1547552.cif