Crystallography Open Database

Information card for entry 1555369

Preview

Coordinates	1555369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 N4 O5
Calculated formula	C42 H46 N4 O5
SMILES	OCC.O=C1C2C3(Nc4c(C=2Nc2c1cccc2)cccc4)CCC1(Nc2c(C4Nc5ccccc5C(=O)C1=4)cccc2)CC3.OCC.OCC
Title of publication	Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies.
Authors of publication	Palazzo, Teresa A.; Patra, Digambara; Yang, Joung S.; El Khoury, Elsy; Appleton, Mackenzie G.; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5732 - 5735
a	21.8506 ± 0.0005 Å
b	6.802 ± 0.0001 Å
c	25.1773 ± 0.0005 Å
α	90°
β	113.248 ± 0.001°
γ	90°
Cell volume	3438.21 ± 0.12 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
238565 (current)	2019-11-24	cif/ Adding structures of 1555369 via cif-deposit CGI script.	1555369.cif