Crystallography Open Database

Information card for entry 1554419

Preview

Coordinates	1554419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18
Calculated formula	C20 H18
SMILES	C1(=CCCc2ccccc12)C1=CCCc2c1cccc2
Title of publication	Nickel catalyzed synthesis of 4,4′-bichromenes/4,4′-bithiochromenes and their Atropisomerism
Authors of publication	Muthuramalingam, Somasundaram; Garg, Jai Anand; Karthick, R.; Fox, Thomas; Blacque, Olivier; Venkatesan, Koushik; Ramanathan, Saiganesh; Kabilan, Senthamaraikannan; Balasubramanian, K. K.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	134
a	15.853 ± 0.003 Å
b	12.375 ± 0.002 Å
c	7.3639 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1444.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237221 (current)	2019-11-24	cif/ Adding structures of 1554419, 1554420 via cif-deposit CGI script.	1554419.cif