Crystallography Open Database

Information card for entry 2019190

2019189 << 2019190 >> 2019191

Preview

Coordinates	2019190.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pyrazine-Gabapentin
Chemical name	2-{1-[(Pyrazin-2-ylformamido)methyl]cyclohexyl}acetic acid
Formula	C14 H19 N3 O3
Calculated formula	C14 H19 N3 O3
SMILES	O=C(c1nccnc1)NCC1(CCCCC1)CC(=O)O
Title of publication	<i>C</i>~5~ and <i>C</i>~7~ intramolecular hydrogen bonds stabilize the structure of <i>N</i>-pyrazinoyl-gabapentin (Pyr-Gpn-OH)
Authors of publication	Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1170 - 1172
a	7.7253 ± 0.0004 Å
b	8.6778 ± 0.0005 Å
c	11.5759 ± 0.0007 Å
α	72.136 ± 0.005°
β	87.59 ± 0.004°
γ	75.671 ± 0.004°
Cell volume	715.16 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0889
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019190.cif
89616	2013-11-06	cif/ Adding structures of 2019190 via cif-deposit CGI script.	2019190.cif