Crystallography Open Database

Information card for entry 7053755

Preview

Coordinates	7053755.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	GBPL_BenzoicAcid_cocrystal
Formula	C16 H21 N O3
Calculated formula	C16 H21 N O3
SMILES	O=C1CC2(CCCCC2)CN1.O=C(O)c1ccccc1
Title of publication	Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia; Polito, Marco; Brescello, Roberto; Cotarca, Livius; Duarte, M. Teresa; André, Vânia; Piedade, M. Fátima M.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	10
Pages of publication	1788
a	6.541 ± 0.0004 Å
b	19.219 ± 0.0005 Å
c	12.07 ± 0.0006 Å
α	90°
β	97.601 ± 0.007°
γ	90°
Cell volume	1504.01 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180091 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053755.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7053755.cif
96608	2014-01-29	cif/ Adding structures of 7053755, 7053756, 7053757 via cif-deposit CGI script.	7053755.cif