Crystallography Open Database

Information card for entry 7157681

Preview

Coordinates	7157681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O3
Calculated formula	C21 H21 N O3
Title of publication	Photoinduced iodine-mediated tandem dehydrogenative Povarov cyclisation/C-H oxygenation reactions.
Authors of publication	Schendera, Eva; Villinger, Alexander; Brasholz, Malte
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	35
Pages of publication	6912 - 6915
a	9.6969 ± 0.0006 Å
b	11.4348 ± 0.0006 Å
c	24.2698 ± 0.0015 Å
α	85.022 ± 0.002°
β	85.218 ± 0.002°
γ	82.945 ± 0.002°
Cell volume	2653.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258975 (current)	2020-11-06	cif/ Updating files of 7157681 Original log message: Adding full bibliography for 7157681.cif.	7157681.cif
255622	2020-08-25	cif/ Adding structures of 7157681 via cif-deposit CGI script.	7157681.cif