Crystallography Open Database

Information card for entry 1544553

Preview

Coordinates	1544553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H32 O5
Calculated formula	C46 H32 O5
SMILES	OC1(c2c(O)c(c3c(c2)cccc3)c2c(O)c(cc3ccccc23)C2(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.O
Title of publication	A mechanistic study of the Lewis acid‒Brønsted base‒Brønsted acid catalysed asymmetric Michael addition of diethyl malonate to cyclohexenone
Authors of publication	Samoilichenko, Yuri; Kondratenko, Veronica; Ezernitskaya, Mariam; Lyssenko, Konstantin; Peregudov, Alexander; Khrustalev, Victor; Maleev, Victor; Moskalenko, Margarita; North, Michael; Tsaloev, Alan; Gugkaeva, Zalina T.; Belokon, Yuri
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
Journal volume	7
Journal issue	1
Pages of publication	90
a	9.6965 ± 0.0004 Å
b	17.3653 ± 0.0007 Å
c	19.2464 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3240.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
191454 (current)	2017-02-04	cif/ Updating files of 1544553 Original log message: Adding full bibliography for 1544553.cif.	1544553.cif
188436	2016-11-15	cif/ Adding structures of 1544553 via cif-deposit CGI script.	1544553.cif