Crystallography Open Database

Information card for entry 1547226

Preview

Coordinates	1547226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O
Calculated formula	C24 H21 N O
SMILES	O=C1N(Cc2c(CC=C1c1ccccc1)cccc2)Cc1ccccc1
Title of publication	Highly Selective Construction of Medium-Sized Lactams by Palladium-Catalyzed Intramolecular Hydroaminocarbonylation of Aminoalkynes.
Authors of publication	Hu, Yue; Huang, Hanmin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5070 - 5073
a	9.3245 ± 0.0005 Å
b	19.8436 ± 0.001 Å
c	9.8852 ± 0.0004 Å
α	90°
β	97.067 ± 0.005°
γ	90°
Cell volume	1815.18 ± 0.15 Å³
Cell temperature	291.24 ± 0.12 K
Ambient diffraction temperature	291.24 ± 0.12 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	0.0929
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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