Crystallography Open Database

Information card for entry 4126801

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Coordinates	4126801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H44 Cl2 N6 O6
Calculated formula	C45 H44 Cl2 N6 O6
Title of publication	Palladium-Catalyzed Dearomative syn-1,4-Carboamination.
Authors of publication	Okumura, Mikiko; Shved, Alexander S.; Sarlah, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.6521 ± 0.0004 Å
b	12.9904 ± 0.0005 Å
c	15.8802 ± 0.0007 Å
α	109.171 ± 0.001°
β	91.791 ± 0.001°
γ	101.31 ± 0.001°
Cell volume	2024.37 ± 0.14 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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