Crystallography Open Database

Information card for entry 2100505

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Coordinates	2100505.cif
Original IUCr paper	HTML

Structure parameters

Formula	C16 H17 N3 O6
Calculated formula	C16 H17 N3 O6
SMILES	[NH+]1=C(C(=O)C(C(=C1)CO)=CNC)C.O=C([O-])c1ccc(N(=O)=O)cc1
Title of publication	X-ray crystallographic structures of enamine and amine Schiff bases of pyridoxal and its 1:1 hydrogen-bonded complexes with benzoic acid derivatives: evidence for coupled inter- and intramolecular proton transfer
Authors of publication	Sharif, Shasad; Powell, Douglas R.; Schagen, David; Steiner, Thomas; Toney, Michael D.; Fogle, Emily; Limbach, Hans-Heinrich
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	480 - 487
a	7.113 ± 0.002 Å
b	11.797 ± 0.003 Å
c	18.314 ± 0.005 Å
α	90°
β	94.644 ± 0.007°
γ	90°
Cell volume	1531.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0395
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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