Crystallography Open Database

Information card for entry 4120162

4120161 << 4120162 >> 4120163

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Structure parameters

Formula	C24 H19 N O4 S
Calculated formula	C24 H19 N O4 S
Title of publication	Catalyst-Controlled Divergent C-H Functionalization of Unsymmetrical 2-Aryl Cyclic 1,3-Dicarbonyl Compounds with Alkynes and Alkenes
Authors of publication	Johnathon D. Dooley; Suresh Reddy Chidipudi; Hon Wai Lam
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10829 - 10836
a	7.67232 ± 0.00018 Å
b	11.2894 ± 0.0003 Å
c	22.5206 ± 0.0005 Å
α	90°
β	97.592 ± 0.002°
γ	90°
Cell volume	1933.54 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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