Crystallography Open Database

Information card for entry 7108630

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Coordinates	7108630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 N4 O6
Calculated formula	C35 H40 N4 O6
Title of publication	Peptidic macrocyclization via palladium-catalyzed chemoselective indole C-2 arylation
Authors of publication	Huijun Dong; Chris Limberakis; Spiros Liras; David Price; Keith James
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11644
a	4.888 ± 0.0004 Å
b	20.1498 ± 0.0015 Å
c	16.3117 ± 0.0011 Å
α	90°
β	94.175 ± 0.005°
γ	90°
Cell volume	1602.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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