Crystallography Open Database

Information card for entry 4035699

Preview

Coordinates	4035699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H26 O4
Calculated formula	C32 H26 O4
SMILES	O(c1c(c2c(OCOC)ccc3c2cccc3)c2c(cc1C#Cc1ccccc1)cccc2)COC
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	11.105 ± 0.0008 Å
b	11.4637 ± 0.0008 Å
c	11.6332 ± 0.0008 Å
α	68.869 ± 0.003°
β	68.313 ± 0.003°
γ	64.712 ± 0.003°
Cell volume	1207.52 ± 0.15 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	0.056
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
227147 (current)	2019-11-11	cif/ Adding structures of 4035699 via cif-deposit CGI script.	4035699.cif