Crystallography Open Database

Information card for entry 4035697

Preview

Coordinates	4035697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 O2
Calculated formula	C31 H24 O2
SMILES	o1c2c(c3c(O)ccc4ccccc34)c3c(cc2cc1c1ccccc1)cccc3.C1CCCCC1
Title of publication	Synthesis of Furan-Annelated BINOL Derivatives: Acid-Catalyzed Cyclization Induces Partial Racemization.
Authors of publication	Octa-Smolin, Frescilia; van der Vight, Felix; Yadav, Rohan; Bhangu, Jasmine; Soloviova, Kateryna; Wölper, Christoph; Daniliuc, Constantin G.; Strassert, Cristian A.; Somnitz, Holger; Jansen, Georg; Niemeyer, Jochen
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	23
Pages of publication	14568 - 14587
a	11.5614 ± 0.0005 Å
b	12.8155 ± 0.0006 Å
c	16.0415 ± 0.0007 Å
α	87.862 ± 0.003°
β	76.7 ± 0.003°
γ	79.546 ± 0.003°
Cell volume	2274.62 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
227145 (current)	2019-11-11	cif/ Adding structures of 4035697 via cif-deposit CGI script.	4035697.cif