Crystallography Open Database

Information card for entry 1554420

Preview

Coordinates	1554420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O4
Calculated formula	C20 H14 O4
SMILES	c1cccc2c1C(=C(CO2)C=O)C1=C(COc2ccccc12)C=O
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	8.0844 ± 0.0004 Å
b	19.8817 ± 0.001 Å
c	10.2123 ± 0.0005 Å
α	90°
β	109.061 ± 0.002°
γ	90°
Cell volume	1551.44 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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.	1554420.cif