Crystallography Open Database

Information card for entry 4033175

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Structure parameters

Formula	C23 H21 N3 O4
Calculated formula	C23 H21 N3 O4
SMILES	O=C(C)C(=C(Nc1n(nc(c1)C)c1ccccc1)c1c(C(=O)O)cccc1)C(=O)C
Title of publication	One-Step Synthesis of Fully Functionalized Pyrazolo[3,4-b]pyridines via Isobenzofuranone Ring Opening.
Authors of publication	Charris-Molina, Andrés; Castillo, Juan-Carlos; Macías, Mario; Portilla, Jaime
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	23
Pages of publication	12674 - 12681
a	10.0379 ± 0.0013 Å
b	10.2812 ± 0.0013 Å
c	10.6299 ± 0.0013 Å
α	73.378 ± 0.011°
β	83.687 ± 0.01°
γ	80.048 ± 0.011°
Cell volume	1033.2 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0947
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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