Crystallography Open Database

Information card for entry 7117833

Preview

Coordinates	7117833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N2 O1.5
Calculated formula	C28 H32 N2 O1.5
SMILES	CC(C)c1cccc(c1/N=C\1C(c2ccccc2)(N(c2c1ccc(C)c2)C)O)C(C)C.O
Title of publication	3-Aza pi-allyl palladium derived from imino migration in palladium-carbene: MCRs toward multiple substituted indole skeleton
Authors of publication	Qiang Dai; Yan Jiang; Songjin Guo; Jin-Tao Yu; Jiang Cheng
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14781
a	25.482 ± 0.004 Å
b	11.2723 ± 0.0017 Å
c	21.767 ± 0.003 Å
α	90°
β	124.839 ± 0.003°
γ	90°
Cell volume	5131.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1012
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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