Crystallography Open Database

Information card for entry 4514164

Preview

Coordinates	4514164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H44 Cl2 N2 O4
Calculated formula	C55 H44 Cl2 N2 O4
Title of publication	Enantioselective Synthesis of Indole-Based Biaryl Atropisomers via Palladium-Catalyzed Dynamic Kinetic Intramolecular C‒H Cyclization
Authors of publication	He, Congfa; Hou, Mengqing; Zhu, Zixi; Gu, Zhenhua
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5316
a	22.1203 ± 0.0005 Å
b	7.6123 ± 0.0001 Å
c	16.3803 ± 0.0004 Å
α	90°
β	127.077 ± 0.004°
γ	90°
Cell volume	2200.58 ± 0.14 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200646 (current)	2017-09-12	cif/ Updating files of 4514164 Original log message: Adding full bibliography for 4514164.cif.	4514164.cif
198746	2017-07-16	cif/ Adding structures of 4514164 via cif-deposit CGI script.	4514164.cif