Crystallography Open Database

Information card for entry 4081690

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Coordinates	4081690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Al N2 O
Calculated formula	C31 H35 Al N2 O
SMILES	[Al]12([N](=C(C=C(N1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)Oc1ccccc1C=C2
Title of publication	A Highly Chemoselective, Zr-Catalyzed C‒O Bond Functionalization of Benzofuran
Authors of publication	Yow, Shuhui; Nako, Adi E.; Neveu, Léonard; White, Andrew J. P.; Crimmin, Mark R.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5260
a	35.1731 ± 0.001 Å
b	16.6491 ± 0.0004 Å
c	18.7399 ± 0.0005 Å
α	90°
β	96.397 ± 0.003°
γ	90°
Cell volume	10905.8 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0756
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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