Crystallography Open Database

Information card for entry 4133531

Preview

Coordinates	4133531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 O2
Calculated formula	C30 H24 O2
SMILES	Oc1ccc2c([C@@H](C3=c4ccccc4=C4C=CCC=C34)[C@@H](CC2)C)c1[C@@H]1C=CCC=C1O
Title of publication	Central-to-Helical-to-Axial-to-Central Transfer of Chirality with a Photoresponsive Catalyst.
Authors of publication	Pizzolato, Stefano F.; Štacko, Peter; Kistemaker, Jos C. M.; van Leeuwen, Thomas; Otten, Edwin; Feringa, Ben L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	49
Pages of publication	17278 - 17289
a	9.323 ± 0.0004 Å
b	15.2792 ± 0.0006 Å
c	15.3454 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2185.92 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0319
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243296 (current)	2019-11-26	cif/ Adding structures of 4133531 via cif-deposit CGI script.	4133531.cif