Crystallography Open Database

Information card for entry 2100502

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Coordinates	2100502.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	n1c(c(c(c(c1)CO)/C=N/c1ccc(cc1)C)O)C
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	4.001 ± 0.004 Å
b	25.09 ± 0.03 Å
c	12.94 ± 0.011 Å
α	90°
β	93.65 ± 0.08°
γ	90°
Cell volume	1296 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.2658
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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