Crystallography Open Database

Information card for entry 4028158

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Structure parameters

Formula	C26 H21 N O
Calculated formula	C26 H21 N O
SMILES	O=C(N1CCCc2c1c1ccccc1c(c2)c1ccccc1)c1ccccc1
Title of publication	Divergent Reaction Pathways of Homologous and Isosteric Propargyl Amides in Sequential Ru/Pd-Catalyzed Annulations for the Synthesis of Heterocycles
Authors of publication	Sandeep N. Raikar; Helena C. Malinakova
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3832 - 3846
a	9.7537 ± 0.0003 Å
b	9.8726 ± 0.0003 Å
c	11.2156 ± 0.0003 Å
α	74.131 ± 0.001°
β	81.614 ± 0.001°
γ	61.63 ± 0.002°
Cell volume	913.91 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0666
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1776
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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