Crystallography Open Database

Information card for entry 2229175

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Structure parameters

Chemical name	propane-1,3-diyl bis(pyridine-3-carboxylate)
Formula	C15 H14 N2 O4
Calculated formula	C15 H14 N2 O4
SMILES	O=C(c1cccnc1)OCCCOC(=O)c1cccnc1
Title of publication	A monoclinic modification of propane-1,3-diyl bis(pyridine-3-carboxylate)
Authors of publication	Brito, Iván; Vallejos, Javier; Cárdenas, Alejandro; López-Rodríguez, Matías; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	o278
a	24.414 ± 0.003 Å
b	4.8328 ± 0.0004 Å
c	11.5667 ± 0.0014 Å
α	90°
β	100.671 ± 0.01°
γ	90°
Cell volume	1341.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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