Crystallography Open Database

Information card for entry 1503476

Preview

Coordinates	1503476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H36 N2 O2
Calculated formula	C48 H36 N2 O2
SMILES	O(c1c(c2c3nc4c(c(c3CCc2cc1)c1ccccc1)cccc4)c1c(OC)ccc2c1c1nc3c(c(c1CC2)c1ccccc1)cccc3)C
Title of publication	Efficient dibenzo[c]acridine helicene-like synthesis and resolution: scaleup, structural control, and high chiroptical properties.
Authors of publication	Jierry, Loïc; Harthong, Steven; Aronica, Christophe; Mulatier, Jean-Christophe; Guy, Laure; Guy, Stéphan
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	288 - 291
a	11.4305 ± 0.0008 Å
b	25.443 ± 0.002 Å
c	12.0501 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3504.5 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.1145
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	0.9889
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503476.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503476.cif
37858	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503476 via cif-deposit CGI script.	1503476.cif